Structure of the alums. I. On the sulfate group disorder in the α-alums
Nyburg, Stanley C.; Steed, Jon W.; Aleksovska, Slobotka; Petrusevski, Vladimir M.; Acta Crystallographica Section B 56 (2000) 204–209; doi:10.1107/S0108768199014846

data_2102038
_publ_section_title
;
 Structure of the alums. I. On the sulfate group disorder in the
 \a-alums
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              204
_journal_page_last               209
_journal_paper_doi               10.1107/S0108768199014846
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'Cr H24 K O20 S2'
_chemical_formula_weight         499.41
_chemical_name_common            'chromium potassium alum'
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2133(5)
_cell_length_b                   12.2133(5)
_cell_length_c                   12.2133(5)
_cell_measurement_temperature    173(2)
_cell_volume                     1821.79(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_database_code_amcsd             0009914
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .857
_diffrn_measured_fraction_theta_max .857
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .0100
_diffrn_reflns_av_sigmaI/netI    .0277
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1112
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    1.177
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          .8
_exptl_crystal_size_mid          .8
_exptl_crystal_size_min          .8
_refine_diff_density_max         1.247
_refine_diff_density_min         -1.895
_refine_ls_extinction_coef       .015(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          .0445
_refine_ls_R_factor_gt           .0443
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0922P)^2^+1.5879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1327
_reflns_number_gt                591
_reflns_number_total             597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            na0101.cif
_cod_data_source_block           ov
_cod_depositor_comments
;
 Marking atoms 'O3', 'O4' and 'O3A', 'O4A' as belonging to disorder groups
 '1' and '2' respectively after consulting the original publication.

 Antanas Vaitkus,
 2017-10-22

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0922P)^2^+1.5879P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0922P)^2^+1.5879P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'H24 Cr K O20 S2'
_cod_database_code               2102038
_amcsd_formula_title             KCr(SO4)2*12H2O