Reaction of [Mo6S8(PEt3)6] and NOBF4: structure and molecular orbital calculation of an octahedral cluster complex [Mo6S8(NO)(PEt3)5] ‡
Mizutani, Jun; Amari, Shingo; Imoto, Hideo; Saito, Taro; Journal of the Chemical Society, Dalton Transactions  (1998) 819–; doi:10.1039/a707191d

data_7027979
_publ_section_title
;
 Reaction of [Mo6S8(PEt3)6] and NOBF4: structure and molecular orbital
 calculation of an octahedral cluster complex
 [Mo6S8(NO)(PEt3)5]&#x200A;&#x2021;
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_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              819
_journal_paper_doi               10.1039/a707191d
_journal_year                    1998
_chemical_formula_analytical     '[Mo6 S8 (N O) (P (C2 H5)3)5]'
_chemical_formula_moiety         'C30 H75 N Mo6 O P5 S8 '
_chemical_formula_sum            'C30 H75 Mo6 N O P5 S8'
_chemical_formula_weight         1452.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Tue Sep  2 18:41:04 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 107.91(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.016(4)
_cell_length_b                   16.055(3)
_cell_length_c                   23.215(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.1
_cell_measurement_theta_min      14.1
_cell_volume                     5325.5(19)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.01353
_diffrn_orient_matrix_UB_12      -0.00139
_diffrn_orient_matrix_UB_13      0.03991
_diffrn_orient_matrix_UB_21      0.06885
_diffrn_orient_matrix_UB_22      0.00082
_diffrn_orient_matrix_UB_23      0.02167
_diffrn_orient_matrix_UB_31      -0.00121
_diffrn_orient_matrix_UB_32      0.06210
_diffrn_orient_matrix_UB_33      0.00060
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  6.27
_diffrn_reflns_av_sigmaI/netI    0.108
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13125
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        -0.94
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.857
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2900.00
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.18
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.547
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5361
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0544
_refine_ls_shift/esd_max         0.0301
_refine_ls_shift/esd_mean        0.0017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0325
_reflns_number_observed          5361
_reflns_number_total             12658
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            d707191asup1.cif
_cod_data_source_block           d707191a
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00000|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5325(1)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C30 H75 N Mo6 O P5 S8 '
_cod_database_code               7027979