In~0.87~K~2~Mo~15~Se~19~: a quaternary selenide containing Mo~6~ and Mo~9~ clusters
Salloum, D.; Gougeon, P.; Potel, M.; Acta Crystallographica Section E 63 (2007) i8–i10; doi:10.1107/S1600536806052974

data_2211964
_publ_section_title
;
 In~0.87~K~2~Mo~15~Se~19~: a quaternary selenide containing Mo~6~ and
 Mo~9~ clusters
;
_journal_coeditor_code           WM2077
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i8
_journal_page_last               i10
_journal_paper_doi               10.1107/S1600536806052974
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'In0.875 K2 Mo15 Se19'
_chemical_formula_structural     'In0.875 K2 (Mo15 Se19)'
_chemical_formula_sum            'In0.875 K2 Mo15 Se19'
_chemical_formula_weight         3118
_chemical_name_systematic
;
indium dipotassium pentadecamolybdate 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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.80760(10)
_cell_length_b                   9.80760(10)
_cell_length_c                   19.6036(3)
_cell_measurement_reflns_used    45013
_cell_measurement_temperature    293
_cell_measurement_theta_max      40.25
_cell_measurement_theta_min      2.04
_cell_volume                     1633.02(3)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  JANA2000
_computing_structure_refinement  'JANA2000 (Pet\<r\'i\<cek & Du\<sek, 2000)'
_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 1.00
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_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  0.0879
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34604
_diffrn_reflns_theta_full        39.76
_diffrn_reflns_theta_max         39.76
_diffrn_reflns_theta_min         3.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    27.571
_exptl_absorpt_correction_T_max  0.3895
_exptl_absorpt_correction_T_min  0.1738
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.33903(13)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2713.6
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.12
_refine_diff_density_min         -1.37
_refine_ls_extinction_coef       0.035(6)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_number_parameters     67
_refine_ls_number_reflns         2628
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0401
_reflns_number_gt                2628
_reflns_number_total             3409
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2077.cif
_cod_data_source_block           I
_cod_database_code               2211964