Bis(μ~2~-η^2^:η^2^-2,4,6-trimethylbenzonitrile)bis[(<i>N</i>-isopropyl-3,5-dimethylanilido)molybdenum(III)](<i>Mo</i>—<i>Mo</i>)
Moroz, Yurii S.; Cozzolino, Anthony F.; Rybak-Akimova, Elena V.; Cummins, Christopher C.; Acta Crystallographica Section E 67 (2011) m1643–m1644; doi:10.1107/S1600536811044680

data_2233045
_publ_section_title
;
 Bis(\m~2~-\h^2^:\h^2^-2,4,6-trimethylbenzonitrile)bis[(<i>N</i>-isopropyl-3,5-dimethylanilido)molybdenum(III)](<i>Mo</i>---<i>Mo</i>)
;
_journal_coeditor_code           ZL2410
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1643
_journal_page_last               m1644
_journal_paper_doi               10.1107/S1600536811044680
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mo2 (C11 H16 N)4 (C10 H11 N)2]'
_chemical_formula_moiety         'C64 H86 Mo2 N6'
_chemical_formula_sum            'C64 H86 Mo2 N6'
_chemical_formula_weight         1131.27
_chemical_name_systematic
;
Bis(\m~2~-\h^2^:\h^2^-2,4,6-trimethylbenzonitrile)bis[(<i>N</i>-isopropyl-
3,5-dimethylanilido)molybdenum(III)](<i>Mo</i>---<i>Mo</i>)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.387(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.262(2)
_cell_length_b                   17.090(3)
_cell_length_c                   13.306(2)
_cell_measurement_reflns_used    55443
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      1.88
_cell_volume                     2844.8(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.1185
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            55443
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2009)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.543
_refine_diff_density_min         -1.514
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7345
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+14.5221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                4190
_reflns_number_total             7345
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2410.cif
_cod_data_source_block           I
_cod_original_cell_volume        2844.7(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233045
_cod_database_fobs_code          2233045