A five-coordinate ruthenium(II)‒porphyrin‒carbene complex: [bis(3-trifluoromethylphenyl)methylene-κ<i>C</i>](5,10,15,20-tetra-<i>p</i>-tolylporphyrinato-κ^4^<i>N</i>)ruthenium(II)
Wada, Satoko; Yuge, Hidetaka; Miyamoto, Takeshi Ken; Acta Crystallographica Section C 59 (2003) m369–m370; doi:10.1107/S010827010301669X

data_2013414
_publ_section_title
;A five-coordinate ruthenium(II)--porphyrin--carbene complex:
 [bis(3-trifluoromethylphenyl)methylene-\k<i>C</i>](5,10,15,20-tetra-<i>p</i>-tolylporphyrinato-\k^4^<i>N</i>)ruthenium(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m369
_journal_page_last               m370
_journal_paper_doi               10.1107/S010827010301669X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ru (C15 H8 F6) (C48 H36 N4)]'
_chemical_formula_moiety         'C63 H44 F6 N4 Ru'
_chemical_formula_sum            'C63 H44 F6 N4 Ru'
_chemical_formula_weight         1072.09
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.817(3)
_cell_length_b                   11.817(3)
_cell_length_c                   36.608(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      13.4
_cell_volume                     5112.0(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1993)
;
_computing_data_reduction
'CrystalStructure (Molecular Structure Corporation & Rigaku, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating Mo anticathode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            6817
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'intense purple'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.75
_refine_ls_abs_structure_details 'Flack (1983), 2333 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.088
_refine_ls_R_factor_gt           0.050
_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^)+(0.0825P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.124
_refine_ls_wR_factor_ref         0.142
_reflns_number_gt                4305
_reflns_number_total             5890
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1218.cif
_cod_data_source_block           I
_cod_database_code               2013414
_cod_database_fobs_code          2013414