data_TMP_publ


_pd_block_id
  2007-11-30T22:24|TMP|sas|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2007-11-30T22:24
_audit_author_name                     sas
_audit_update_record
; 2007-11-30T22:24  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# this information describes the project, paper etc. for the CIF             #
# Acta Cryst. Section C papers and editorial correspondence is generated     #
# from the information in this section                                       #
#                                                                            #
#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
#                                                 Version 14 December 1998   #
#=============================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name            ?   # Name of author for correspondence
_publ_contact_author_address             # Address of author for correspondence
; ?
;
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?

_publ_contact_letter
; ?
;

_publ_requested_journal              ?
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO

#==============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
	_publ_author_name
        _publ_author_footnote
	_publ_author_address
 ?                                   #<--'Last name, first name'
; ?
;
; ?
;

#==============================================================================

# 4. TEXT

_publ_section_synopsis
;  ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here.
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_references
; ?
;
_publ_section_figure_captions
; ?
;
_publ_section_acknowledgements
; ?
;

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details
; ?
;
_pd_proc_ls_special_details
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_ls_weighting_scheme       ?
_refine_ls_weighting_details      ?
_refine_ls_hydrogen_treatment     refall
_refine_ls_extinction_method      ?
_refine_ls_extinction_coef        ?
_refine_ls_number_constraints     ?

_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              ?

_pd_char_colour                   ?       # use ICDD colour descriptions

data_TMP_overall

_refine_ls_shift/su_max                0.05
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           99
_refine_ls_goodness_of_fit_all         2.12
_refine_ls_number_restraints           9
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2007-11-30T22:24|TMP_phase1|sas||
      2007-11-30T22:24|TMP_phase2|sas||
      2007-11-30T22:24|TMP_phase3|sas||
      2007-11-30T22:24|TMP_phase4|sas||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      ?

# Information for phase 1
data_TMP_phase_1

_pd_block_id
  2007-11-30T22:24|TMP_phase1|sas||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      UNK

_chemical_name_systematic
"calcium carbonate monohydrate"
_chemical_name_common             "calcium carbonate monohydrate"
_chemical_formula_moiety          CaCO3.H2O
_chemical_formula_structural      CaCO3.H2O
_chemical_formula_analytical      CaCO3.H2O
_chemical_melting_point
_chemical_compound_source         Monohydrocalcite       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   "P 3_1"

_exptl_crystal_F_000               0
_exptl_crystal_density_diffrn      2.419
_exptl_crystal_density_meas        0
_exptl_crystal_density_method      NONE

_cell_measurement_temperature     293K

_cell_special_details
NONE

_geom_special_details             NONE

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     "GSAS, Effenberger (1981) literature"

#==============================================================================

# 8. Phase information from GSAS


_pd_phase_name                         "Monohydrocalcite P31"
_cell_length_a                         10.5547(4)
_cell_length_b                         10.5547
_cell_length_c                         7.56440(29)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           729.79(6)
_symmetry_cell_setting                 trigonal
_symmetry_space_group_name_H-M         "P 31"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -y,x-y,+z+1/3 
       3 y-x,-x,+z+2/3 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
C
C1      0.1003(25)   0.1835(25)   0.969(4)     1.0        Uiso   0.0097(23)    3
O 
O1      0.202(4)     0.245(4)     1.086(5)     1.0        Uiso   0.0123(13)    3
O 
O2      0.068(4)     0.0573(25)   0.905(5)     1.0        Uiso   0.0123(13)    3
O 
O3      0.031(4)     0.2485(35)   0.915(5)     1.0        Uiso   0.0123(13)    3
C 
C2      0.7463(25)   0.5162(29)   0.0491(34)   1.0        Uiso   0.0097(23)    3
O 
O4      0.8848(24)   0.589(4)     0.083(7)     1.0        Uiso   0.0123(13)    3
O 
O5      0.6639(32)   0.3924(31)   0.127(5)     1.0        Uiso   0.0123(13)    3
O 
O6      0.690(4)     0.567(4)    -0.063(7)     1.0        Uiso   0.0123(13)    3
C 
C3      0.4177(20)   0.8485(25)   1.0608(34)   1.0        Uiso   0.0097(23)    3
O 
O7      0.5586(21)   0.917(4)     1.076(5)     1.0        Uiso   0.0123(13)    3
O 
O8      0.3386(27)   0.7306(26)   1.151(4)     1.0        Uiso   0.0123(13)    3
O 
O9      0.3560(29)   0.8980(35)   0.956(5)     1.0        Uiso   0.0123(13)    3
Ca
Ca1     0.1811(26)   0.0958(20)   0.33333      1.0        Uiso   0.0113(7)     3
Ca
Ca2     0.8506(29)   0.4257(20)   0.3402(22)   1.0        Uiso   0.0113(7)     3
Ca
Ca3     0.5174(27)   0.7551(21)   0.3571(13)   1.0        Uiso   0.0113(7)     3
O 
Ow1     0.401(6)     0.195(5)     0.841(5)     1.0        Uiso   0.0092(22)    3
H 
H1      0.350(9)     0.225(11)    0.922(13)    1.0        Uiso   0.032(6)      3
H 
H2      0.327(7)     0.130(11)    0.760(11)    1.0        Uiso   0.032(6)      3
O
Ow2     0.069(7)     0.542(5)     0.849(6)     1.0        Uiso   0.0103(22)    3
H
H3      0.004(10)    0.464(9)     0.771(11)    1.0        Uiso   0.032(6)      3
H 
H4      0.009(8)     0.578(8)     0.899(10)    1.0        Uiso   0.032(6)      3
O 
Ow3     0.730(5)     0.858(5)     0.837(5)     1.0        Uiso   0.0103(22)    3
H 
H5      0.663(8)     0.793(12)    0.750(11)    1.0        Uiso   0.032(6)      3
H 
H6      0.672(8)     0.885(12)    0.909(13)    1.0        Uiso   0.032(6)      3

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   C   9.0        
                   Ca  9.0        
                   O  36.0        
                   H  18.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "C H2 Ca O4"
_chemical_formula_weight               118.10
_cell_formula_units_Z                  9

# MOLECULAR GEOMETRY

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
  C1        O1                1.293(4)  .      1_555  N
  C1        O2                1.293(4)  .      1_555  N
  C1        O3                1.293(4)  .      1_555  N
  C1        Ca1              3.160(28)  .      1_556  N
  C1        Ca1              2.904(30)  .      2_555  N
  C1        Ca3              2.768(30)  .      3_565  N
  O1        C1                1.293(4)  .      1_555  N
  O1        Ca1                2.38(4)  .      1_556  N
  O1        Ca3                2.39(4)  .      3_565  N
  O2        C1                1.293(4)  .      1_555  N
  O2        Ca1                2.61(4)  .      2_555  N
  O2        Ca1              2.323(34)  .      3_555  N
  O3        C1                1.293(4)  .      1_555  N
  O3        Ca1              2.446(35)  .      2_555  N
  O3        Ca3                2.48(4)  .      3_565  N
  O3        H2                 2.02(6)  .      2_555  N
  C2        O4                1.293(4)  .      1_555  N
  C2        O5                1.293(4)  .      1_555  N
  C2        O6                1.293(4)  .      1_555  N
  C2        Ca1              2.798(35)  .      3_664  N
  C2        Ca2              2.833(25)  .      1_555  N
  C2        Ca2              3.247(24)  .      2_654  N
  O4        C2                1.293(4)  .      1_555  N
  O4        Ca1                2.37(4)  .      3_664  N
  O4        Ca2              2.501(34)  .      1_555  N
  O4        H4                 1.96(7)  .      1_654  N
  O5        C2                1.293(4)  .      1_555  N
  O5        Ca2              2.434(35)  .      1_555  N
  O5        Ca2                2.42(4)  .      3_664  N
  O6        C2                1.293(4)  .      1_555  N
  O6        Ca1                2.57(4)  .      3_664  N
  O6        Ca2                2.43(4)  .      2_654  N
  O6        H3                 1.97(7)  .      2_664  N
  C3        O7                1.293(4)  .      1_555  N
  C3        O8                1.293(4)  .      1_555  N
  C3        O9                1.293(4)  .      1_555  N
  C3        Ca2              2.782(34)  .      3_675  N
  C3        Ca3              2.853(27)  .      1_556  N
  C3        Ca3              3.216(25)  .      2_665  N
  O7        C3                1.293(4)  .      1_555  N
  O7        Ca2                2.43(4)  .      3_675  N
  O7        Ca3              2.625(34)  .      1_556  N
  O7        H6                 1.88(5)  .      1_555  N
  O8        C3                1.293(4)  .      1_555  N
  O8        Ca3              2.361(31)  .      1_556  N
  O8        Ca3              2.475(34)  .      3_565  N
  O9        C3                1.293(4)  .      1_555  N
  O9        Ca2                2.53(4)  .      3_675  N
  O9        Ca3                2.40(4)  .      2_665  N
  O9        H5                 1.73(7)  .      2_665  N
  Ca1       C1               3.160(28)  .      1_554  N
  Ca1       C1               2.904(30)  .      3_554  N
  Ca1       O1                 2.38(4)  .      1_554  N
  Ca1       O2               2.323(34)  .      2_554  N
  Ca1       O2                 2.61(4)  .      3_554  N
  Ca1       O3               2.446(35)  .      3_554  N
  Ca1       C2               2.798(35)  .      2_655  N
  Ca1       O4                 2.37(4)  .      2_655  N
  Ca1       O6                 2.57(4)  .      2_655  N
  Ca1       Ca1              3.819(31)  .      2_555  N
  Ca1       Ca1              3.819(31)  .      3_554  N
  Ca1       Ow3                2.51(4)  .      2_654  N
  Ca1       Ow3                2.53(4)  .      3_564  N
  Ca1       H5                2.93(11)  .      3_564  N
  Ca1       H6                 3.05(9)  .      2_654  N
  Ca1       H6                2.95(11)  .      3_564  N
  Ca2       C2               2.833(25)  .      1_555  N
  Ca2       C2               3.247(24)  .      3_665  N
  Ca2       O4               2.501(34)  .      1_555  N
  Ca2       O5               2.434(35)  .      1_555  N
  Ca2       O5                 2.42(4)  .      2_655  N
  Ca2       O6                 2.43(4)  .      3_665  N
  Ca2       C3               2.782(34)  .      2_764  N
  Ca2       O7                 2.43(4)  .      2_764  N
  Ca2       O9                 2.53(4)  .      2_764  N
  Ca2       Ca2              3.852(34)  .      2_655  N
  Ca2       Ca2              3.852(34)  .      3_664  N
  Ca2       Ow1                2.46(5)  .      2_654  N
  Ca2       Ow1                2.53(5)  .      3_664  N
  Ca2       H1                2.93(10)  .      2_654  N
  Ca2       H1                2.93(10)  .      3_664  N
  Ca2       H2                 3.14(9)  .      2_654  N
  Ca2       H2                2.97(10)  .      3_664  N
  Ca3       C1               2.768(30)  .      2_664  N
  Ca3       O1                 2.39(4)  .      2_664  N
  Ca3       O3                 2.48(4)  .      2_664  N
  Ca3       C3               2.853(27)  .      1_554  N
  Ca3       C3               3.216(25)  .      3_564  N
  Ca3       O7               2.625(34)  .      1_554  N
  Ca3       O8               2.361(31)  .      1_554  N
  Ca3       O8               2.475(34)  .      2_664  N
  Ca3       O9                 2.40(4)  .      3_564  N
  Ca3       Ca3              3.854(32)  .      2_665  N
  Ca3       Ca3              3.854(32)  .      3_564  N
  Ca3       Ow2                2.54(5)  .      2_664  N
  Ca3       Ow2                2.44(6)  .      3_564  N
  Ca3       H3                 3.05(8)  .      2_664  N
  Ca3       H3                 2.96(9)  .      3_564  N
  Ca3       H4                 2.76(7)  .      3_564  N
  Ow1       Ca2                2.53(5)  .      2_655  N
  Ow1       Ca2                2.46(5)  .      3_665  N
  Ow1       H1               0.964(11)  .      1_555  N
  Ow1       H2               0.964(11)  .      1_555  N
  H1        Ca2               2.93(10)  .      2_655  N
  H1        Ca2               2.93(10)  .      3_665  N
  H1        Ow1              0.964(11)  .      1_555  N
  H1        H2               1.524(18)  .      1_555  N
  H2        O3                 2.02(6)  .      3_554  N
  H2        Ca2               2.97(10)  .      2_655  N
  H2        Ca2                3.14(9)  .      3_665  N
  H2        Ow1              0.964(11)  .      1_555  N
  H2        H1               1.524(18)  .      1_555  N
  Ow2       Ca3                2.44(6)  .      2_665  N
  Ow2       Ca3                2.54(5)  .      3_565  N
  Ow2       H3               0.964(11)  .      1_555  N
  Ow2       H4               0.964(11)  .      1_555  N
  H3        O6                 1.97(7)  .      3_565  N
  H3        Ca3                2.96(9)  .      2_665  N
  H3        Ca3                3.05(8)  .      3_565  N
  H3        Ow2              0.964(11)  .      1_555  N
  H3        H4               1.524(18)  .      1_555  N
  H4        O4                 1.96(7)  .      1_456  N
  H4        Ca3                2.76(7)  .      2_665  N
  H4        Ow2              0.964(11)  .      1_555  N
  H4        H3               1.524(18)  .      1_555  N
  Ow3       Ca1                2.53(4)  .      2_665  N
  Ow3       Ca1                2.51(4)  .      3_665  N
  Ow3       H5               0.964(11)  .      1_555  N
  Ow3       H6               0.964(11)  .      1_555  N
  H5        O9                 1.73(7)  .      3_564  N
  H5        Ca1               2.93(11)  .      2_665  N
  H5        Ow3              0.964(11)  .      1_555  N
  H5        H6               1.524(18)  .      1_555  N
  H6        O7                 1.88(5)  .      1_555  N
  H6        Ca1               2.95(11)  .      2_665  N
  H6        Ca1                3.05(9)  .      3_665  N
  H6        Ow3              0.964(11)  .      1_555  N
  H6        H5               1.524(18)  .      1_555  N

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  H1        Ow1       H2            104.5001(26)      1_555  .      1_555  N
  H3        Ow2       H4            104.4999(20)      1_555  .      1_555  N
  H5        Ow3       H6            104.4995(22)      1_555  .      1_555  N

#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
