Hydride transfer reactivity of tetrakis(trimethylphosphine)(hydrido)(nitrosyl)molybdenum(0).
Zhao, Yin; Schmalle, Helmut W.; Fox, Thomas; Blacque, Olivier; Berke, Heinz; Dalton transactions (Cambridge, England : 2003)  (2006) 73–85; doi:10.1039/b511797f

data_7006534
_publ_section_title
;
 Hydride transfer reactivity of
 tetrakis(trimethylphosphine)(hydrido)(nitrosyl)molybdenum(0).
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              73
_journal_page_last               85
_journal_paper_doi               10.1039/b511797f
_journal_year                    2006
_chemical_formula_sum            'C47 H57 B F24 Mo N O P5'
_chemical_formula_weight         1369.54
_chemical_name_systematic
;
Nitrosyl-penta(trimethylphosphine)molybdenum
tetrakis[bis(3,5-trifluoromethyl)phenyl]borane
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 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                 108.728(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.1223(18)
_cell_length_b                   13.2643(12)
_cell_length_c                   18.473(2)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.25
_cell_volume                     3045.1(7)
_computing_cell_refinement       'Stoe IPDS software'
_computing_data_collection       'Stoe IPDS software'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    'PLATON, PLUTON (Spek, 1990, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS diffractometer'
_diffrn_measurement_method       '\f rotation scan'
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33425
_diffrn_reflns_theta_full        28.09
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ' image'
_diffrn_standards_interval_time  5.0
_diffrn_standards_number         '50 to 200'
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_correction_T_min  0.8552
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Coppens et al. 1965'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         14600
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0611
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                8827
_reflns_number_total             14600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511797f.txt
_cod_data_source_block           8
_cod_original_cell_volume        3045.2(6)
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7006534