A new modification of thallium chromate related to the β-K~2~SO~4~ family
Fábry, Jan; Dušek, Michal; Fejfarová, Karla; Krupková, Radmila; Vaněk, Přemysl; Acta Crystallographica Section C 66 (2010) i45–i49; doi:10.1107/S0108270110010425

data_2017648
_publ_section_title
;
 A new modification of thallium chromate related to the \b-K~2~SO~4~
 family
;
_journal_coeditor_code           FN3055
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i45
_journal_page_last               i49
_journal_paper_doi               10.1107/S0108270110010425
_journal_volume                  66
_journal_year                    2010
_chemical_formula_analytical     'Cr1 O4 Tl2'
_chemical_formula_iupac          'Tl2 Cr1 O4'
_chemical_formula_sum            'Cr O4 Tl2'
_chemical_formula_weight         524.8
_chemical_name_systematic
;
Dithallium chromate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.519(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7458(8)
_cell_length_b                   5.8070(3)
_cell_length_c                   14.7210(10)
_cell_measurement_reflns_used    2300
_cell_measurement_temperature    292
_cell_measurement_theta_max      26.4989
_cell_measurement_theta_min      3.0170
_cell_volume                     999.06(12)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      292
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Oxford Gemini'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5287
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlis Pro
(Oxford Diffraction, 2009). The same program was used for indexing of the
crystal shape, its refinement and absorption correction.
;
_diffrn_reflns_theta_full        27.72
_diffrn_reflns_theta_max         29.06
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    66.39
_exptl_absorpt_correction_T_max  0.210
_exptl_absorpt_correction_T_min  0.055
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis Pro (Oxford Diffraction, 2009), analytical numerical
absorption
correction using a multifaceted crystal model (Clark & Reid, 1995); it
seemed that one part of the sample did not diffract well and the following
dimensions were therefore used: 0.065 \\times 0.034 \\times 0.027 mm]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    6.9753
_exptl_crystal_description       needle
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.2502
_exptl_crystal_size_mid          0.0309
_exptl_crystal_size_min          0.0277
_refine_diff_density_max         2.43
_refine_diff_density_min         -2.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.94
_refine_ls_number_constraints    24
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.0061
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.0016I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                710
_reflns_number_total             1363
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fn3055.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Cr1 O4 Tl2'
_cod_database_code               2017648
_cod_database_fobs_code          2017648