Oxo-Molybdenum(VI,V,IV) Complexes of the Facially Coordinating Tris(mercaptoimidazolyl)borate Ligand: Synthesis, Characterization, and Oxygen Atom Transfer Reactivity
Ba L. Tran; Carl J. Carrano; Inorganic Chemistry 46 (2007) 5429–5438; doi:10.1021/ic7005259

data_4308307
_publ_section_title
;
Oxo-Molybdenum(VI,V,IV) Complexes of the Facially Coordinating
Tris(mercaptoimidazolyl)borate Ligand: Synthesis, Characterization, and
Oxygen Atom Transfer Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5429
_journal_page_last               5438
_journal_paper_doi               10.1021/ic7005259
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C18 H16 B Cl Mo N9 O1.5 S3'
_chemical_formula_weight         620.78
_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                 107.334(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.461(2)
_cell_length_b                   22.510(5)
_cell_length_c                   13.380(3)
_cell_measurement_reflns_used    1794
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      19.15
_cell_measurement_theta_min      2.43
_cell_volume                     2720.1(10)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0763
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12109
_diffrn_reflns_theta_full        19.53
_diffrn_reflns_theta_max         19.53
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.9834
_exptl_absorpt_correction_T_min  0.8497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         2347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0428P)^2^+10.6200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                1745
_reflns_number_total             2347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7005259-file005.cif
_cod_data_source_block           ba42
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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_cell_volume        2720.1(11)
_cod_original_formula_sum        'C18 H16 B Cl Mo N9 O1.50 S3'
_cod_database_code               4308307