[Bis(diphenylphosphino)methane-κ^2^<i>P</i>,<i>P</i>'][bis(diphenylphosphinomethyl)diethoxysilane-κ^2^<i>P</i>,<i>P</i>']bis(dinitrogen)molybdenum(0) benzene 0.7-solvate
Klatt, Kristina; Näther, Christian; Tuczek, Felix; Acta Crystallographica Section E 64 (2008) m1382–; doi:10.1107/S1600536808032364

data_2219793
_publ_section_title
;[Bis(diphenylphosphino)methane-\k^2^<i>P</i>,<i>P</i>'][bis(diphenylphosphinomethyl)diethoxysilane-\k^2^<i>P</i>,<i>P</i>']bis(dinitrogen)molybdenum(0)
 benzene 0.7-solvate
;
_journal_coeditor_code           BT2807
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1382
_journal_paper_doi               10.1107/S1600536808032364
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Mo (C25 H22 P2) (C30 H34 O2 P2 Si) (N2)2], 0.7C6 H6'
_chemical_formula_moiety         'C55 H56 Mo N4 O2 P4 Si, 0.7(C6 H6)'
_chemical_formula_sum            'C59.2 H60.2 Mo N4 O2 P4 Si'
_chemical_formula_weight         1107.62
_chemical_name_systematic
'[Bis(diphenylphosphino)methane-\k^2^P,P'][bis(diphenylphosphinomethyl)diethoxysilane-\k^2^P,P']bis(dinitrogen)molybdenum(0) benzene 0.7-solvate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 96.114(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.3512(19)
_cell_length_b                   18.2414(8)
_cell_length_c                   24.3498(15)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     11638.0(12)
_computing_cell_refinement       'IPDS Program Package (Stoe & Cie, 1998)'
_computing_data_collection       'IPDS Program Package (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS Program Package (Stoe & Cie, 1998)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CIFTAB in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Stoe IPDS-I'
_diffrn_measurement_method       \f
_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  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45011
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.9664
_exptl_absorpt_correction_T_min  0.8635
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4603
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.708
_refine_ls_extinction_coef       0.00028(7)
_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   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         11012
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+93.4691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                8579
_reflns_number_total             11012
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2807.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C59.20 H60.20 Mo N4 O2 P4 Si'
_cod_database_code               2219793
_cod_database_fobs_code          2219793