Crystal structure and stability of Tl~2~CO~3~ at high pressures
Grzechnik, A.; Friese, K.; Acta Crystallographica Section C 66 (2010) i37–i38; doi:10.1107/S0108270110005652

data_2017545
_publ_section_title
;
 Crystal structure and stability of Tl~2~CO~3~ at high pressures
;
_journal_coeditor_code           FA3213
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i37
_journal_page_last               i38
_journal_paper_doi               10.1107/S0108270110005652
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Tl2 C O3'
_chemical_formula_moiety         'Tl2 C O3'
_chemical_formula_sum            'C O3 Tl2'
_chemical_formula_weight         468.8
_chemical_name_common            'Thallium Carbonate'
_chemical_name_systematic
;
Dithallium 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                 122.08(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   5.150(2)
_cell_length_c                   7.198(4)
_cell_measurement_reflns_used    931
_cell_measurement_temperature    300
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      4.43
_cell_volume                     377.5(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2006)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2006)'
_computing_data_reduction
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_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      300
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.39
_diffrn_measured_fraction_theta_max 0.27
_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  0.114
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -6
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_diffrn_reflns_reduction_process '(JANA2006; Pet\<r\'i\<cek et al., 2006)'
_diffrn_reflns_theta_full        16.05
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         4.43
_exptl_absorpt_coefficient_mu    85.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    8.2436
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.10
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'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
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_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.0909
_refine_ls_shift/su_max          0.0406
_refine_ls_shift/su_mean         0.0137
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0001F^2^)'
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.0884
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_reflns_threshold_expression     I>3\s(I)
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