d(1) Oxosulfido-Mo(V) Compounds: First Isolation and Unambiguous Characterization of an Extended Series.
Doonan, Christian J.; Gourlay, Craig; Nielsen, David J.; Ng, Victor W. L.; Smith, Paul D.; Evans, David J.; George, Graham N.; White, Jonathan M.; Young, Charles G.; Inorganic chemistry 54 (2015) 6386–6396; doi:10.1021/acs.inorgchem.5b00708

data_4343247
_publ_section_title
;
 d(1) Oxosulfido-Mo(V) Compounds: First Isolation and Unambiguous
 Characterization of an Extended Series.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6386
_journal_page_last               6396
_journal_paper_doi               10.1021/acs.inorgchem.5b00708
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C26 H35 B Mo N7 O2 S'
_chemical_formula_weight         616.42
_chemical_name_common            '[Tp(iPr)MoO(O,S-C6H4)]'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.875(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.857(4)
_cell_length_b                   8.926(2)
_cell_length_c                   21.669(5)
_cell_measurement_reflns_used    1316
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      21.69
_cell_measurement_theta_min      2.64
_cell_volume                     2964.2(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1432
_diffrn_reflns_av_sigmaI/netI    0.1847
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15850
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.128
_refine_diff_density_max         1.891
_refine_diff_density_min         -1.513
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1749
_refine_ls_R_factor_gt           0.0936
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1126P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2436
_reflns_number_gt                2808
_reflns_number_total             5723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00708_si_001.cif
_cod_data_source_block           decg7
_cod_depositor_comments
'Adding full bibliography for 4343246--4343248.cif.'
_cod_original_cell_volume        2964.4(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4343247