{<i>N</i>,<i>N</i>-Bis[(diphenylphosphino)methyl]aniline}tetracarbonylmolybdenum(0)
Sanchez Ballester, Noelia M.; Elsegood, Mark R. J.; Smith, Martin B.; Brown, Gavin M.; Acta Crystallographica Section E 63 (2007) m719–m721; doi:10.1107/S1600536807006101

data_2212483
_publ_section_title
{<i>N</i>,<i>N</i>-Bis[(diphenylphosphino)methyl]aniline}tetracarbonylmolybdenum(0)
_journal_coeditor_code           BT2263
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m719
_journal_page_last               m721
_journal_paper_doi               10.1107/S1600536807006101
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mo (C32 H29 N P2) (C1 O1)4]'
_chemical_formula_moiety         'C36 H29 Mo N O4 P2'
_chemical_formula_sum            'C36 H29 Mo N O4 P2'
_chemical_formula_weight         697.48
_chemical_name_systematic
;
{N,N-bis[(diphenylphosphino)methyl]aniline}tetracarbonylmolybdenum(0)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.0470(10)
_cell_angle_beta                 93.1620(10)
_cell_angle_gamma                101.3160(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2072(6)
_cell_length_b                   11.2800(7)
_cell_length_c                   14.5527(9)
_cell_measurement_reflns_used    4141
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.24
_cell_measurement_theta_min      2.40
_cell_volume                     1610.84(17)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6910
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.1026
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19074
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.98
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.967
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         10047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0592
_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^)+(0.0783P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                8204
_reflns_number_total             10047
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2263.cif
_cod_data_source_block           1
_cod_database_code               2212483
_cod_database_fobs_code          2212483