Dibenzylbis(<i>tert</i>-butylimido)molybdenum(VI), containing both η^1^- and η^2^-benzyl ligands
Clegg, William; Elsegood, Mark R. J.; Dyer, Philip W.; Gibson, Vernon C.; Marshall, Edward L.; Acta Crystallographica Section C 55 (1999) 916–918; doi:10.1107/S0108270199003510

data_2008584
_publ_section_title
;
 Dibenzylbis(<i>tert</i>-butylimido)molybdenum(VI), containing both
 \h^1^- and \h^2^-benzyl ligands
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              916
_journal_page_last               918
_journal_paper_doi               10.1107/S0108270199003510
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Mo (C~7~H~7~)~2~(C~4~H~9~N)~2~]'
_chemical_formula_sum            'C22 H32 Mo N2'
_chemical_formula_weight         420.44
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.12(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.733(3)
_cell_length_b                   17.579(4)
_cell_length_c                   13.016(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      11.29
_cell_volume                     2209.8(10)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Stoe-Siemens diffractometer with Cryostream cooler (Cosier & Glazer, 1986)'
_diffrn_measurement_method
'\w/\q scans with on-line profile fitting (Clegg, 1981)'
_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  0.010
_diffrn_reflns_av_sigmaI/netI    0.019
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5099
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick; 1994)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.275
_refine_ls_extinction_coef       0.0031(3)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.020
_refine_ls_R_factor_gt           0.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0208P)^2^+0.9976P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.051
_reflns_number_gt                3695
_reflns_number_total             3903
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln1081.cif
_cod_data_source_block           vcg35
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008584
_cod_database_fobs_code          2008584