#==============================================================================
data_MgSO42.4H2O

# 1. CHEMICAL DATA

_chemical_name_systematic                           
;
Magnesium sulfate 2.5hydrate
;
_chemical_name_common             ?
_chemical_formula_moiety          'O4 S Mg, 2.5(H2 O)'
_chemical_formula_structural      'Mg (S O4)(H2 O)2.5'
_chemical_formula_analytical      ?
_chemical_formula_iupac           'Mg (S O4),2.5H2 O'  
_chemical_formula_sum             'H5 Mg O6.5 S'
_chemical_formula_weight          165.42
_chemical_melting_point           ?
_chemical_compound_source         synthetic

loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mg'  'Mg'   0.1719   0.1771 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.3331   0.5567 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

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

# 2. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system             Monoclinic      
_space_group_name_H-M_alt               'C 2/c'
_space_group_name_Hall                  '-C 2yc'

loop_                                            
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1    x,y,z
    2    1/2+x,1/2+y,z
    3    -x,-y,-z
    4    1/2-x,1/2-y,-z
    5    -x,y,1/2-z
    6    1/2-x,1/2+y,1/2-z
    7    x,-y,-1/2+z
    8    1/2+x,1/2-y,-1/2+z

_cell_length_a     18.864(4)                
_cell_length_b     12.339(2)                 
_cell_length_c      8.995(1)                
_cell_angle_alpha  90.0                      
_cell_angle_beta   94.566(2)                       
_cell_angle_gamma  90.0                     
_cell_volume       2087.1(6)                
_cell_formula_units_Z  16                  
_cell_measurement_temperature   348        

_exptl_crystal_density_diffrn     2.1054(1)
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1360

_pd_spec_mounting                         'packed powder pellet'
_pd_spec_mount_mode                        reflection    
_pd_spec_shape                             flat_sheet    	       
_pd_char_particle_morphology               plate-like                      
_pd_char_colour                            white
_pd_prep_temperature              348        

_exptl_absorpt_coefficient_mu     6.56
#=======================================================================

# 3. EXPERIMENTAL DATA

_diffrn_ambient_temperature     295                    
_diffrn_source              'sealed X-ray tube'        
_diffrn_source_target            Cu                                     
_diffrn_source_type              'lab X-ray diffractometor'
_diffrn_measurement_device_type  'Scintag XDS2000'       
_diffrn_detector               'Ge solid-state'               

_pd_meas_scan_method              step        

loop_
    _diffrn_radiation_type                   
    _diffrn_radiation_wavelength             
       CuK\a~1~ 1.54056
       CuK\a~2~ 1.54439
_diffrn_radiation_monochromator   none                 

_pd_meas_number_of_points       6900                                     
_pd_meas_2theta_range_min          2                   
_pd_meas_2theta_range_max        140                   
_pd_meas_2theta_range_inc          0.02


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

# 4. REFINEMENT DATA

_pd_proc_ls_profile_function      'fundemental paramenters approach'   
_pd_proc_ls_background_function   '6 order Chebyshev polynomial'     
_pd_proc_ls_pref_orient_corr      '6 order spherical harmonics'                
_pd_proc_ls_prof_R_factor         0.061          
_pd_proc_ls_prof_wR_factor        0.089         
_pd_proc_ls_prof_wR_expected      0.033         

_refine_special_details
; ?
;

_refine_ls_structure_factor_coef     Inet
_refine_ls_matrix_type               fullcycle
_refine_ls_weighting_scheme          sigma
_refine_ls_weighting_details          '1/[Yi+σ(Yi)]'
_refine_ls_hydrogen_treatment        noref
_refine_ls_extinction_method         none        
_refine_ls_extinction_coef           ?           
_refine_ls_number_parameters         86
_refine_ls_number_restraints         ?
_refine_ls_number_constraints        ?

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all       1.30      

_refine_ls_R_I_factor                 .053
_refine_ls_restrained_S_all          ?           
_refine_ls_shift/su_max               .01
_refine_ls_shift/su_mean             ?


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min         10             
_pd_proc_2theta_range_max        120             
_pd_proc_2theta_range_inc          0.03

loop_
      _pd_proc_wavelength       1.540562    1.544390   

# Each refinement must be accompanied by a listing of the powder data
# in CIF format.  Each listing should be sent as a separate file consisting 
# of one data block containing a single powder profile. The value of 
# _pd_block_diffractogram_id is used to associate each refinement with 
# its corresponding powder profile, since it must match the value
# of _pd_block_id in the file containing the powder data. 

_pd_block_diffractogram_id      znvoprofile    

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions    ?             
_pd_proc_info_data_reduction      ?

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

# 5. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
    _atom_site_label               
    _atom_site_fract_x             
    _atom_site_fract_y             
    _atom_site_fract_z             
    _atom_site_U_iso_or_equiv      
    _atom_site_adp_type
    _atom_site_occupancy           
    _atom_site_type_symbol
    Mg1 .3663(1) .6193(2)  .4811(3)  0.8  Uiso  1  Mg
    Mg2 .3977(1) .1199(2)  .4053(3)  0.8  Uiso  1  Mg
    S1  .3361(1) .3743(2)  .3426(3)  0.4  Uiso  1  S
    S2  .5733(1) .1307(2)  .4527(3)  0.4  Uiso  1  S
    O1  .3590(4) .4565(3)  .4505(7)  1.2  Uiso  1  O
    O2  .3332(3) .4139(7)  .1879(4)  1.2  Uiso  1  O
    O3  .2654(2) .3307(7)  .3691(9)  1.2  Uiso  1  O
    O4  .3839(4) .2801(3)  .3520(8)  1.2  Uiso  1  O
    O5  .6258(3) .2157(3)  .5059(9)  1.2  Uiso  1  O
    O6  .5012(2) .1762(6)  .4485(9)  1.2  Uiso  1  O
    O7  .5814(4) .0429(3)  .5619(7)  1.2  Uiso  1  O
    O8  .5897(4) .0789(5)  .3144(4)  1.2  Uiso  1  O
    O1w .4736(2) .6027(6)  .5573(9)  1.5  Uiso  1  O
    O2w .3919(5) .6347(7)  .2593(5)  1.5  Uiso  1  O
    O3w .2592(2) .6438(7)  .4233(9)  1.5  Uiso  1  O
    O4w .2882(2) .0798(7)  .3748(9)  1.5  Uiso  1  O
    O5w .3843(4) .1497(6)  .6302(5)  1.5  Uiso  1  O
#==============================================================================

# 6. MOLECULAR GEOMETRY

loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Mg1 O1  .     2.029(5) no
    Mg1 O2  7_566 2.049(6) no
    Mg1 O5  3_666 2.043(5) no
    Mg1 O1w .     2.094(6) no
    Mg1 O2w .     2.098(6) no
    Mg1 O3w .     2.067(6) no
    Mg2 O4  .     2.046(6) no
    Mg2 O6  .     2.079(6) no
    Mg2 O7  3_656 2.064(5) no
    Mg2 O8  5_655 2.071(5) no
    Mg2 O4w .     2.120(6) no
    Mg2 O5w .     2.091(6) no
    S1  O1  .     1.444(6) no
    S1  O2  .     1.471(6) no
    S1  O3  .     1.473(7) no
    S1  O4  .     1.469(6) no
    S2  O5  .     1.494(7) no
    S2  O6  .     1.469(6) no
    S2  O7  .     1.462(6) no
    S2  O8  .     1.454(6) no

loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1  Mg1 O2  .    7_566   84.4(3)   no
    O1  Mg1 O5  .    3_666  175.4(3)   no
    O1  Mg1 O1w .    .       90.0(3)   no
    O1  Mg1 O2w .    .       88.7(3)   no
    O1  Mg1 O3w .    .       93.2(3)   no
    O2  Mg1 O5  7_566 3_666 100.0(3)   no
    O2  Mg1 O1w 7_566 .      92.2(3)   no
    O2  Mg1 O2w 7_566 .     172.1(3)   no
    O2  Mg1 O3w 7_566 .      84.0(3)   no
    O5  Mg1 O1w 3_666 .      90.8(3)   no
    O5  Mg1 O2w 3_666 .      86.7(3)   no
    O5  Mg1 O3w 3_666 .      86.1(3)   no
    O1w Mg1 O2w .     .      91.7(3)   no
    O1w Mg1 O3w .     .     174.7(3)   no
    O2w Mg1 O3w .     .      92.4(3)   no
    O4  Mg2 O6  .     .      79.6(3)   no
    O4  Mg2 O7  .     3_656 173.4(3)   no
    O4  Mg2 O8  .     5_655  91.9(3)   no
    O4  Mg2 O4w .     .      95.1(3)   no
    O4  Mg2 O5w .     .      91.9(3)   no
    O6  Mg2 O7  .     3_656  97.7(3)   no
    O6  Mg2 O8  .     5_655  94.8(3)   no
    O6  Mg2 O4w .     .     172.9(3)   no
    O6  Mg2 O5w .     .      86.8(3)   no
    O7  Mg2 O8  3_656 5_655  82.1(2)   no
    O7  Mg2 O4w 3_656 .      87.9(3)   no
    O7  Mg2 O5w 3_656 .      93.9(3)   no
    O8  Mg2 O4w 5_655 .      90.2(3)   no
    O8  Mg2 O5w 5_655 .     176.0(3)   no
    O4w Mg2 O5w .     .      88.5(3)   no
 #==============================================================================

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