Cr~1.45~Tl~1.87~Mo~15~Se~19~, a monoclinic variant of the hexagonal In~3~Mo~15~Se~19~ type
Gougeon, P.; Salloum, D.; Potel, M.; Acta Crystallographica Section C 65 (2009) i87–i90; doi:10.1107/S0108270109047301

data_2017446
_publ_section_title
;
 Cr~1.45~Tl~1.87~Mo~15~Se~19~, a monoclinic variant of the hexagonal
 In~3~Mo~15~Se~19~ type
;
_journal_coeditor_code           LG3024
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i87
_journal_page_last               i90
_journal_paper_doi               10.1107/S0108270109047301
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Cr1.453 Tl1.87 Mo15 Se19'
_chemical_formula_sum            'Cr1.453 Mo15 Se19 Tl1.87'
_chemical_formula_weight         3396.7
_chemical_name_systematic
;
chromium thallium pentadecamolybdenum nonadecaselenide
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.9305(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.73470(10)
_cell_length_b                   19.2639(3)
_cell_length_c                   9.79870(10)
_cell_measurement_reflns_used    35623
_cell_measurement_temperature    293
_cell_measurement_theta_max      40
_cell_measurement_theta_min      2.6
_cell_volume                     1608.22(4)
_computing_cell_refinement       'COLLECT (Nonius, 1998)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_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      293
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            36020
_diffrn_reflns_theta_full        40.0
_diffrn_reflns_theta_max         40
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    36.911
_exptl_absorpt_correction_T_max  0.3313
_exptl_absorpt_correction_T_min  0.0971
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.01204(16)
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2921.3
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.044
_refine_diff_density_max         4.01
_refine_diff_density_min         -3.97
_refine_ls_extinction_coef       24(2)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.49
_refine_ls_number_constraints    0
_refine_ls_number_parameters     231
_refine_ls_number_reflns         10161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.0004I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                6942
_reflns_number_total             10161
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3024.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2017446
_cod_database_fobs_code          2017446