Ho~0.76~In~1.68~Mo~15~Se~19~
Salloum, D.; Gougeon, P.; Potel, M.; Acta Crystallographica Section E 62 (2006) i83–i85; doi:10.1107/S1600536806007446

data_2208743
_publ_section_title
;
 Ho~0.76~In~1.68~Mo~15~Se~19~
;
_journal_coeditor_code           WM2003
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i83
_journal_page_last               i85
_journal_paper_doi               10.1107/S1600536806007446
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Ho0.76 In1.68 Mo15 Se19'
_chemical_formula_structural     'Ho0.76 In1.68 Mo15 Se19'
_chemical_formula_sum            'Ho0.76 In1.68 Mo15 Se19'
_chemical_formula_weight         3258.98
_chemical_name_systematic
;
holmium indium molybdenum selenide
;
_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
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.79690(10)
_cell_length_b                   9.79690(10)
_cell_length_c                   19.3973(4)
_cell_measurement_reflns_used    31521
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.96
_cell_measurement_theta_min      2.04
_cell_volume                     1612.31(4)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28264
_diffrn_reflns_theta_full        35.05
_diffrn_reflns_theta_max         35.05
_diffrn_reflns_theta_min         3.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    30.080
_exptl_absorpt_correction_T_max  0.3453
_exptl_absorpt_correction_T_min  0.0942
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaar & Tompa, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.026
_refine_diff_density_max         2.635
_refine_diff_density_min         -2.691
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         2436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+0.2653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                1625
_reflns_number_total             2436
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2003.cif
_cod_data_source_block           I
_cod_database_code               2208743