X-ray structure determination of the monoclinic (121K) and orthorhombic (85K) phases of langbeinite-type dithallium dicadmium sulfate
Guelylah, A.; Madariaga, G.; Morgenroth, W.; Aroyo, M. I.; Breczewski, T.; Bocanegra, E. H.; Acta Crystallographica Section B 56 (2000) 921–935; doi:10.1107/S0108768100009514

data_2102194
_publ_section_title
;
 X-ray structure determination of the monoclinic (121K) and
 orthorhombic (85K) phases of langbeinite-type dithallium dicadmium
 sulfate
;
_journal_coeditor_code           NA0103
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              921
_journal_page_last               935
_journal_paper_doi               10.1107/S0108768100009514
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'Tl2 Cd2 (SO4)3'
_chemical_formula_moiety         'Cd2 O12 S3 Tl2'
_chemical_formula_sum            'Cd2 O12 S3 Tl2'
_chemical_formula_weight         921.7
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.327(3)
_cell_length_b                   10.345(4)
_cell_length_c                   10.406(5)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_reflns_used    25
_cell_measurement_temperature    85
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      5.1
_cell_measurement_wavelength     0.71073
_cell_volume                     1111.7(8)
_computing_cell_refinement       CAD4VPC
_computing_data_collection       CAD4VPC
_computing_data_reduction        JANA98
_computing_molecular_graphics    ORTEP
_computing_publication_material  JANA98
_computing_structure_refinement  JANA98
_computing_structure_solution    JANA98
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5303
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    33.298
_exptl_absorpt_correction_T_max  0.0149
_exptl_absorpt_correction_T_min  0.0016
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    5.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Spherical
_exptl_crystal_F_000             1608
_exptl_crystal_size_rad          0.12
_refine_diff_density_max         4.77
_refine_diff_density_min         -4.73
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_method     'B-C type 1 Gaussian isotropic'
_refine_ls_goodness_of_fit_all   1.94
_refine_ls_goodness_of_fit_ref   2.33
_refine_ls_number_parameters     67
_refine_ls_number_reflns         4985
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0804
_refine_ls_wR_factor_ref         0.0602
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              -16
_reflns_number_gt                4028
_reflns_number_total             4985
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            na0103.cif
_cod_data_source_block           85K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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 'Sphere' changed to
'sphere' 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:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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 'Sphere' changed
to 'sphere' 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 
;
_cod_database_code               2102194
_cod_database_fobs_code          2102194