Twisted coordination mode of bis(N-heterocyclic carbene) ligands in octahedral geometry of group 6 transition metal complexes: Synthesis, structure, and reactivity
Kenichi Ogataa; Yoshitaka Yamaguchia; Youji Kuriharaa; Kazuyoshi Uedaa; Hirotaka Nagaob; Takashi Ito; Inorganica Chimica Acta 390 (2012) 199–209; doi:10.1016/j.ica.2012.04.027

data_1512422
_publ_contact_author_email       yyama@ynu.ac.jp
_publ_contact_author_fax         'ENTER FAX NUMBER'
_publ_contact_author_name        'Yoshitaka YAMAGUCHI'
_publ_contact_author_phone       'ENTER PHONE NUMBER'
_publ_section_title
;
 Twisted coordination mode of bis(N-heterocyclic carbene) ligands in
 octahedral geometry of group 6 transition metal complexes: Synthesis,
 structure, and reactivity
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              199
_journal_page_last               209
_journal_paper_doi               10.1016/j.ica.2012.04.027
_journal_volume                  390
_journal_year                    2012
_chemical_formula_moiety         'C20 H18 Mo N4 O4'
_chemical_formula_sum            'C20 H18 Mo N4 O4'
_chemical_formula_weight         474.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_date             2010-11-12
_audit_creation_method           'by CrystalStructure 4.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.52(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.900(5)
_cell_length_b                   9.108(4)
_cell_length_c                   16.917(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223
_cell_measurement_theta_max      14.98
_cell_measurement_theta_min      14.88
_cell_volume                     2018.6(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection
'MSC/AFC Diffractometer Control (Rigaku, 1998)'
_computing_data_reduction        'MSC/AFC Diffractometer Control'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      223
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4811
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        -0.487
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             960.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.619
_refine_diff_density_min         -1.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4625
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0008Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                3915
_reflns_number_total             4625
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ICA-2012-390-199-209-2.cif
_cod_data_source_block           3a-Mo
_cod_original_cell_volume        2018.5(13)
_cod_database_code               1512422