<i>trans</i>-Tetracarbonylbis(triphenylphosphane-κ<i>P</i>)molybdenum(0)
Waldhart, Greyson W.; Mankad, Neal P.; Acta Crystallographica Section E 70 (2014) m36–; doi:10.1107/S1600536814000300

data_2239011
_publ_section_title
;
 <i>trans</i>-Tetracarbonylbis(triphenylphosphane-\k<i>P</i>)molybdenum(0)
;
_journal_coeditor_code           PJ2007
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m36
_journal_paper_doi               10.1107/S1600536814000300
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Mo (C18 H15 P)2 (C O)4]'
_chemical_formula_sum            'C40 H30 Mo O4 P2'
_chemical_formula_weight         732.52
_chemical_name_common            trans-Mo(CO)4(PPh3)2
_chemical_name_systematic
;
<i>trans</i>-Tetracarbonylbis(triphenylphosphane-\k<i>P</i>)molybdenum(0)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                64.794(4)
_cell_angle_beta                 69.417(4)
_cell_angle_gamma                83.699(4)
_cell_formula_units_Z            1
_cell_length_a                   9.3443(13)
_cell_length_b                   10.2267(15)
_cell_length_c                   10.7258(16)
_cell_measurement_reflns_used    6345
_cell_measurement_temperature    300.(2)
_cell_measurement_theta_max      25.0596
_cell_measurement_theta_min      2.2004
_cell_volume                     867.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7865
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.330
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2907
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0220
_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^)+(0.0238P)^2^+0.3878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                2770
_reflns_number_total             2907
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pj2007sup1.cif
_cod_data_source_block           I
_cod_database_code               2239011
_cod_database_fobs_code          2239011
_shelx_hkl_checksum              3420
_shelx_res_checksum              80316