A Novel Ligand Modification and Diamond-core Molybdenum(IV) 2,6-Bis(2,2-diphenyl-2-thioethyl)pyridinate(2-) Complex
Craig Gourlay; Christian J. Doonan; Jonathan M. White; Charles G. Young; Inorganic Chemistry 47 (2008) 11166–11170; doi:10.1021/ic8014354

data_4306622
_publ_section_title
;
A Novel Ligand Modification and Diamond-core Molybdenum(IV)
2,6-Bis(2,2-diphenyl-2-thioethyl)pyridinate(2-) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11166
_journal_page_last               11170
_journal_paper_doi               10.1021/ic8014354
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C70 H60 Mo2 N4 O2 S4'
_chemical_formula_weight         1309.34
_chemical_name_systematic
;
mu-oxo-mu-sulfido-{2,6-bis(2,2-diphenyl-2-
thioethyl)pyridinato}{2-(2,2-diphenyl-2-thioethyl)
-6-(2,2-diphenyl-2-oxoethyl)pyridinato}dimolybdenum(IV) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.1480(10)
_cell_angle_beta                 67.628(2)
_cell_angle_gamma                78.459(2)
_cell_formula_units_Z            2
_cell_length_a                   15.1892(12)
_cell_length_b                   15.4013(12)
_cell_length_c                   16.1475(13)
_cell_measurement_reflns_used    3050
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.50
_cell_volume                     3087.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16077
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         10710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0182P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                8197
_reflns_number_total             10710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8014354_si_001.cif
_cod_data_source_block           jmwcg1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4306622