The structures of the α-alums RbCr(SO~4~)~2~·12H~2~O and CsCr(SeO~4~)~2~·12H~2~O at 293 and 12K
Figgis, Brian N.; Reynolds, Philip A.; Sobolev, Alexandre N.; Acta Crystallographica Section C 56 (2000) 731–734; doi:10.1107/S0108270100004960

data_2011081
_publ_section_title
;
 The structures of the \a-alums RbCr(SO~4~)~2~&#x00B7;12H~2~O and
 CsCr(SeO~4~)~2~&#x00B7;12H~2~O at 293 and 12K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              731
_journal_page_last               734
_journal_paper_doi               10.1107/S0108270100004960
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'Cs Cr (Se O4)2, 12H2 O'
_chemical_formula_sum            'Cr Cs H24 O20 Se2'
_chemical_formula_weight         687.02
_chemical_name_common            'Caesium chromium bis(selenate) dodecahydrate'
_chemical_name_systematic
;
 Chromium alpha-Alums
;
_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                   12.5850(10)
_cell_length_b                   12.5850(10)
_cell_length_c                   12.5850(10)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.06
_cell_measurement_theta_min      16.40
_cell_volume                     1993.2(3)
_computing_cell_refinement       'local diffractometer control software'
_computing_data_collection       'local diffractometer control software'
_computing_data_reduction        'PROFIT (Streltsov & Zavodnik, 1989)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1983)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Huber 512 goniometer'
_diffrn_measurement_method       '\w-2\q scan'
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0197
_diffrn_reflns_av_sigmaI/netI    .0146
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1751
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        .5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.110
_exptl_absorpt_correction_T_max  .1888
_exptl_absorpt_correction_T_min  .1379
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(XTAL 3.4; Hall et al., 1994)'
_exptl_crystal_colour            'Dark Violet'
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          .65
_exptl_crystal_size_mid          .64
_exptl_crystal_size_min          .63
_refine_diff_density_max         .256
_refine_diff_density_min         -.540
_refine_ls_extinction_coef       .0166(6)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         589
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          .0230
_refine_ls_R_factor_gt           .0199
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0194P)^2^+0.7907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0443
_reflns_number_gt                549
_reflns_number_total             589
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1280.cif
_cod_data_source_block           IIa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Cubic' changed to 'cubic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian'
changed to 'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'H24 Cr Cs O20 Se2'
_cod_database_code               2011081
_cod_database_fobs_code          2011081