Tetracarbonyl{2-[1-(2,6-dimethylphenylimino)ethyl]pyridine-κ^2^<i>N,N</i>'}molybdenum(0)
Ayfer Mentes; Büyükgüngör, Orhan; Acta Crystallographica Section E 60 (2004) m530–m531; doi:10.1107/S1600536804007482

data_2203615
_publ_section_title
Tetracarbonyl{2-[1-(2,6-dimethylphenylimino)ethyl]pyridine-\k^2^<i>N,N</i>'}molybdenum(0)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m530
_journal_page_last               m531
_journal_paper_doi               10.1107/S1600536804007482
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Mo (C15 H16 N2) (C O)4]'
_chemical_formula_moiety         'C19 H16 Mo N2 O4'
_chemical_formula_sum            'C19 H16 Mo N2 O4'
_chemical_formula_weight         432.28
_chemical_name_systematic
;
Tetracarbonyl{2-[1-(2,6-dimethylphenylimino)ethyl]pyridine-
\k^2^N,N'}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
_cell_angle_alpha                69.480(5)
_cell_angle_beta                 81.120(6)
_cell_angle_gamma                68.915(5)
_cell_formula_units_Z            2
_cell_length_a                   8.8736(6)
_cell_length_b                   9.6117(7)
_cell_length_c                   12.5601(9)
_cell_measurement_reflns_used    16442
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      1.73
_cell_volume                     935.62(12)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13577
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.9403
_exptl_absorpt_correction_T_min  0.7859
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.1218P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                3301
_reflns_number_total             3670
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6186.cif
_cod_data_source_block           I
_cod_original_cell_volume        935.62(11)
_cod_database_code               2203615
_cod_database_fobs_code          2203615