Crystal structure of Sc~1.91~In~1.39~Mo~15~Se~19~, containing Mo~6~ and Mo~9~ clusters
Gougeon, Patrick; Gall, Philippe; Salloum, Diala; Acta Crystallographica Section E 71 (2015) 760–762; doi:10.1107/S2056989015010634

data_2240822
_publ_section_title
;
 Crystal structure of Sc~1.91~In~1.39~Mo~15~Se~19~, containing Mo~6~ and
 Mo~9~ clusters
;
_journal_coeditor_code           WM5164
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              760
_journal_page_last               762
_journal_paper_doi               10.1107/S2056989015010634
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Sc1.91 In1.39 Mo15 Se19'
_chemical_formula_moiety         'In1.39 Mo15 Sc1.91 Se19'
_chemical_formula_sum            'In1.39 Mo15 Sc1.91 Se19'
_chemical_formula_weight         3185.04
_chemical_name_systematic
;
Scandium indium pentadecamolybdenum nonadecaselenide
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.7530(2)
_cell_length_b                   9.7530(2)
_cell_length_c                   19.3977(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1597.93(5)
_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
;
SHELXL-2014/6 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL-2014/6 (Sheldrick, 2015)
;
_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 1.000
_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  0.0732
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31413
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         34.986
_diffrn_reflns_theta_min         2.411
_exptl_absorpt_coefficient_mu    28.650
_exptl_absorpt_correction_T_max  0.4240
_exptl_absorpt_correction_T_min  0.2788
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(de Meulenaar & Tompa, 1965)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.620
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2769
_exptl_crystal_size_max          0.063
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.038
_refine_diff_density_max         2.221
_refine_diff_density_min         -1.965
_refine_ls_extinction_coef       0.00065(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         2414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+7.5263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                1847
_reflns_number_total             2414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5164sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1597.93(7)
_cod_database_code               2240822
_shelx_hkl_checksum              82466
_shelx_res_checksum              51665
_shelxl_version_number           2014/6
_cod_database_fobs_code 2240822