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--#