(5,10,15,20-Tetraphenylporphyrinato-κ^4^<i>N</i>)(2,2,2-trifluoro-1-phenylethylidene-κ<i>C</i>^1^)ruthenium(II): a stable fluorinated alkylidene complex of a ruthenium(II) porphyrin
Yuge, Hidetaka; Arakawa, Natsuko; Wada, Satoko; Miyamoto, Takeshi Ken; Acta Crystallographica Section E 64 (2008) m1110–; doi:10.1107/S1600536808023374

data_2219397
_publ_section_title
;(5,10,15,20-Tetraphenylporphyrinato-\k^4^<i>N</i>)(2,2,2-trifluoro-1-phenylethylidene-\k<i>C</i>^1^)ruthenium(II):
 a stable fluorinated alkylidene complex of a ruthenium(II) porphyrin
;
_journal_coeditor_code           LX2062
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1110
_journal_paper_doi               10.1107/S1600536808023374
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ru (C44 H28 N4) (C8 H5 F3)]'
_chemical_formula_moiety         'C52 H33 F3 N4 Ru'
_chemical_formula_sum            'C52 H33 F3 N4 Ru'
_chemical_formula_weight         871.89
_chemical_name_systematic
;
(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)(2,2,2-trifluoro-1-
phenylethylidene-\k<i>C</i>^1^)ruthenium(II)
;
_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                101.713(9)
_cell_angle_beta                 110.133(8)
_cell_angle_gamma                102.150(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1310(10)
_cell_length_b                   12.634(2)
_cell_length_c                   15.749(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.995
_cell_measurement_theta_min      14.900
_cell_volume                     1939.2(5)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1993)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1993)
;
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating Mo anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9374
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.463
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0315P)^2^+P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                7578
_reflns_number_total             8916
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2062.cif
_cod_data_source_block           I
_cod_database_code               2219397
_cod_database_fobs_code          2219397