(2,2'-Biquinoline)tetracarbonylmolybdenum(0)
Muir, Kathleen J.; McQuillan, Geoffrey P.; Harrison, William T. A.; Acta Crystallographica Section E 63 (2007) m2452–m2452; doi:10.1107/S1600536807042547

data_2215372
_publ_section_title
;
 (2,2'-Biquinoline)tetracarbonylmolybdenum(0)
;
_journal_coeditor_code           BT2494
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2452
_journal_page_last               m2452
_journal_paper_doi               10.1107/S1600536807042547
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mo (C18 H12 N2) (C O)4]'
_chemical_formula_moiety         'C22 H12 Mo N2 O4'
_chemical_formula_sum            'C22 H12 Mo N2 O4'
_chemical_formula_weight         464.28
_chemical_name_systematic
;
(2,2'-Biquinoline)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                93.5120(10)
_cell_angle_beta                 94.2150(10)
_cell_angle_gamma                109.3940(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7365(4)
_cell_length_b                   9.8294(5)
_cell_length_c                   12.8060(6)
_cell_measurement_reflns_used    4201
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.77
_cell_measurement_theta_min      2.61
_cell_volume                     912.29(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART1000 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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8669
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            'very dark orange'
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.662
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0418P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                4267
_reflns_number_total             5200
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2494.cif
_cod_data_source_block           I
_cod_database_code               2215372
_cod_database_fobs_code          2215372