Cs~2~Mo~15~S~19~: a novel ternary reduced molybdenum sulfide containing Mo~6~ and Mo~9~ clusters
Picard, S.; Salloum, D.; Gougeon, P.; Potel, M.; Acta Crystallographica Section C 60 (2004) i61–i62; doi:10.1107/S0108270104008248

data_2014025
_publ_section_title
;
 Cs~2~Mo~15~S~19~: a novel ternary reduced molybdenum sulfide
 containing Mo~6~ and Mo~9~ clusters
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i61
_journal_page_last               i62
_journal_paper_doi               10.1107/S0108270104008248
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Cs2 Mo15 S19'
_chemical_formula_moiety         'Cs2 Mo15 S19'
_chemical_formula_sum            'Cs2 Mo15 S19'
_chemical_formula_weight         2314.06
_chemical_name_systematic
;
Dicaesium pentadecamolybdenum nonadecasulfide
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.50120(10)
_cell_length_b                   9.50120(10)
_cell_length_c                   56.4199(6)
_cell_measurement_reflns_used    22219
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.250
_cell_measurement_theta_min      2.910
_cell_volume                     4410.83(8)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'Please provide missing details'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'type of scans'
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       101
_diffrn_reflns_limit_l_min       -101
_diffrn_reflns_number            33032
_diffrn_reflns_theta_full        39.92
_diffrn_reflns_theta_max         39.92
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    9.939
_exptl_absorpt_correction_T_max  0.203
_exptl_absorpt_correction_T_min  0.098
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaar & Tompa, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             6264
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.212
_refine_diff_density_max         2.994
_refine_diff_density_min         -1.979
_refine_ls_extinction_coef       0.000784(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         3042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0187P)^2^+51.7289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                2575
_reflns_number_total             3042
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz1041.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4410.82(8)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2014025
_cod_database_fobs_code          2014025