V~1.42~In~1.83~Mo~15~Se~19~
Gougeon, Patrick; Gall, Philippe; Salloum, Diala; Potel, Michel; Acta Crystallographica Section E 66 (2010) i73–; doi:10.1107/S1600536810036834

data_2228073
_publ_section_title
;
 V~1.42~In~1.83~Mo~15~Se~19~
;
_journal_coeditor_code           WM2403
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i73
_journal_paper_doi               10.1107/S1600536810036834
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'V1.42 In1.83 Mo15 Se19'
_chemical_formula_moiety         'In1.83 Mo15 Se19 V1.42'
_chemical_formula_sum            'In1.83 Mo15 Se19 V1.42'
_chemical_formula_weight         3221.80
_chemical_name_systematic
;
vanadium indium pentadecamolybdenum nonadecaselenide
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/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                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.73610(10)
_cell_length_b                   9.73610(10)
_cell_length_c                   19.3090(4)
_cell_measurement_reflns_used    26495
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.96
_cell_measurement_theta_min      2.64
_cell_volume                     1585.11(4)
_computing_cell_refinement       'COLLECT (Nonius, 1998)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans (\k = 0) + additional \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27560
_diffrn_reflns_theta_full        34.96
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    29.211
_exptl_absorpt_correction_T_max  0.3291
_exptl_absorpt_correction_T_min  0.1611
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(de Meulenaar & Tompa, 1965)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2797
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.054
_refine_diff_density_max         3.221
_refine_diff_density_min         -2.573
_refine_ls_extinction_coef       0.00025(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         2390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.9587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                1634
_reflns_number_total             2390
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2403.cif
_cod_data_source_block           I
_cod_database_code               2228073
_cod_database_fobs_code          2228073