Bis(2-benzyliminomethyl-5-methylphenyl-κ^2^<i>C</i>^1^,<i>N</i>)dicarbonylruthenium(II)
Ma, Jing; Xu, Jing; Su, Wei-Ping; Acta Crystallographica Section E 63 (2007) m1421–m1421; doi:10.1107/S1600536807018673

data_2213117
_publ_section_title
Bis(2-benzyliminomethyl-5-methylphenyl-\k^2^<i>C</i>^1^,<i>N</i>)dicarbonylruthenium(II)
_journal_coeditor_code           BG3035
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1421
_journal_page_last               m1421
_journal_paper_doi               10.1107/S1600536807018673
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ru (C15 H14 N1)2 (C1 O1)2]'
_chemical_formula_moiety         'C32 H28 N2 O2 Ru'
_chemical_formula_sum            'C32 H28 N2 O2 Ru'
_chemical_formula_weight         573.63
_chemical_name_systematic
;
Bis(2-benzyliminomethyl-5-methylphenyl-\k^2^C^1^,N)dicarbonylruthenium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.156(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.685(3)
_cell_length_b                   16.813(4)
_cell_length_c                   17.126(4)
_cell_measurement_reflns_used    6859
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      2.4497
_cell_volume                     2753.2(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21246
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.9101
_exptl_absorpt_correction_T_min  0.8266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2004)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6290
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.4314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                5347
_reflns_number_total             6290
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3035.cif
_cod_data_source_block           I
_cod_original_cell_volume        2753.3(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213117
_cod_database_fobs_code          2213117