Hole Doping and Structural Transformation in CsTl1-xHgxCl3.
Retuerto, Maria; Yin, Zhiping; Emge, Thomas J.; Stephens, Peter W.; Li, Man-Rong; Sarkar, Tapati; Croft, Mark C.; Ignatov, Alexander; Yuan, Z.; Zhang, S. J.; Jin, Changqing; Paria Sena, Robert; Hadermann, Joke; Kotliar, Gabriel; Greenblatt, Martha; Inorganic chemistry 54 (2015) 1066–1075; doi:10.1021/ic502400d

data_4341921
_publ_section_title
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 Hole Doping and Structural Transformation in CsTl1-xHgxCl3.
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_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1066
_journal_page_last               1075
_journal_paper_doi               10.1021/ic502400d
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Cl3 Cs Hg0.88 Tl0.12'
_chemical_formula_weight         440.30
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   5.3739(14)
_cell_length_b                   5.3739(14)
_cell_length_c                   5.3739(14)
_cell_measurement_reflns_used    515
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.38
_cell_measurement_theta_min      3.79
_cell_volume                     155.19(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            649
_diffrn_reflns_theta_full        31.38
_diffrn_reflns_theta_max         31.38
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    31.859
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    4.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             186
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.111
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         78
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                78
_reflns_number_total             78
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502400d_si_002.cif
_cod_data_source_block           tl4hg6a_pm-3m
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4341920--4341922.cif.
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_cod_original_sg_symbol_H-M      Pm-3m
_cod_database_code               4341921