Tl~2~CO~3~ at 3.56 GPa
Grzechnik, A.; Friese, K.; Acta Crystallographica Section C 64 (2008) i69–i70; doi:10.1107/S0108270108020398

data_2016742
_publ_section_title
;
 Tl~2~CO~3~ at 3.56 GPa
;
_journal_coeditor_code           SQ3152
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i69
_journal_page_last               i70
_journal_paper_doi               10.1107/S0108270108020398
_journal_volume                  64
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_iupac          'Tl2 C O3 '
_chemical_formula_moiety         'C1 O3 Tl2'
_chemical_formula_sum            'C O3 Tl2'
_chemical_formula_weight         468.8
_chemical_name_common            'Thallium Carbonate'
_chemical_name_systematic
;
Thallium carbonate
;
_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                 123.01(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.006(6)
_cell_length_b                   5.2173(7)
_cell_length_c                   7.2920(10)
_cell_measurement_reflns_used    971
_cell_measurement_temperature    300
_cell_measurement_theta_max      28.615
_cell_measurement_theta_min      4.81
_cell_volume                     383.0(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 1998)'
_computing_data_collection       'X-AREA (Stoe & Cie, 1998)'
_computing_data_reduction        'JANA2006 (Petricek <i>et al.</i>,  2006)'
_computing_publication_material  'JANA2006 (Petricek <i>et al.</i>,  2006)'
_computing_structure_refinement  'JANA2006 (Petricek <i>et al.</i>,  2006)'
_computing_structure_solution    'Coordinates from model'
_database_code_amcsd             0010343
_diffrn_ambient_pressure         3.56e+06
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.43
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            475
_diffrn_reflns_reduction_process
;
Jana 2006
(Petricek, Dusek %& Palatinus, 2006)
;
_diffrn_reflns_theta_full        12.64
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         4.81
_exptl_absorpt_coefficient_mu    83.867
_exptl_absorpt_correction_T_max  0.0134
_exptl_absorpt_correction_T_min  0.0037
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    8.126
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.65
_refine_diff_density_min         -2.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.18
_refine_ls_number_parameters     21
_refine_ls_number_reflns         176
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.0216
_refine_ls_shift/su_mean         0.0063
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.0001F^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                110
_reflns_number_total             176
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sq3152.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C1 O3 Tl2'
_cod_database_code               2016742
_cod_database_fobs_code          2016742
_amcsd_formula_title             Tl2CO3