Tricarbonyl-1,10-phenanthroline(triphenylphosphine)molybdenum(0)
Muir, Kathleen J.; McQuillan, Geoffrey P.; Harrison, William T. A.; Acta Crystallographica Section E 63 (2007) m2492–m2492; doi:10.1107/S1600536807043176

data_2215581
_publ_section_title
;
 Tricarbonyl-1,10-phenanthroline(triphenylphosphine)molybdenum(0)
;
_journal_coeditor_code           LH2494
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2492
_journal_page_last               m2492
_journal_paper_doi               10.1107/S1600536807043176
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mo (C O)3 (C18 H15 P) (C12 H8 N2)]'
_chemical_formula_moiety         'C33 H23 Mo N2 O3 P'
_chemical_formula_sum            'C33 H23 Mo N2 O3 P'
_chemical_formula_weight         622.44
_chemical_name_systematic
;
Tricarbonyl-1,10-phenanthroline(triphenylphosphine)molybdenum(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                77.7800(10)
_cell_angle_beta                 87.9790(10)
_cell_angle_gamma                70.7230(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5179(4)
_cell_length_b                   9.6376(4)
_cell_length_c                   18.4119(7)
_cell_measurement_reflns_used    6139
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.27
_cell_volume                     1393.42(10)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12111
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0360P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                6552
_reflns_number_total             7912
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2494.cif
_cod_data_source_block           I
_cod_database_code               2215581
_cod_database_fobs_code          2215581