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_2102193
_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           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2c'
_symmetry_space_group_name_H-M   'P 1 1 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.04(3)
_cell_formula_units_Z            4
_cell_length_a                   10.356(4)
_cell_length_b                   10.350(2)
_cell_length_c                   10.353(6)
_cell_measurement_radiation      'Cu K\a~1~'
_cell_measurement_reflns_used    27
_cell_measurement_temperature    121
_cell_measurement_theta_max      29.22
_cell_measurement_theta_min      7.41
_cell_measurement_wavelength     1.54056
_cell_volume                     1109.7(8)
_computing_cell_refinement       DIF4
_computing_data_collection       DIF4
_computing_data_reduction        'AVSORT, REDUCE, xtal_ABSORB'
_computing_molecular_graphics    ORTEP
_computing_publication_material  JANA98
_computing_structure_refinement  JANA98
_computing_structure_solution    JANA98
_diffrn_measurement_device       'Four Circle Diffractometer'
_diffrn_measurement_device_type  'Huber CAD-4 \k geometry'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.5502
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9312
_diffrn_reflns_theta_max         20.02
_diffrn_reflns_theta_min         1.52
_diffrn_standards_interval_time  20
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    17.53
_exptl_absorpt_correction_T_max  0.0457
_exptl_absorpt_correction_T_min  0.0086
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1974)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    5.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         2.43
_refine_diff_density_min         -1.86
_refine_ls_extinction_coef       0.182(4)
_refine_ls_extinction_method     'B-C type 1 Gaussian isotropic'
_refine_ls_goodness_of_fit_all   13.78
_refine_ls_goodness_of_fit_ref   13.78
_refine_ls_number_parameters     132
_refine_ls_number_reflns         8392
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_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         0.0639
_refine_ls_wR_factor_ref         0.0639
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              12
_reflns_limit_l_min              -12
_reflns_number_gt                8392
_reflns_number_total             8392
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            na0103.cif
_cod_data_source_block           121K
_cod_original_sg_symbol_Hall     'P 21'
_cod_database_code               2102193