The first metalloporphyrin dimer linked by a bridging phenylenedicarbene ligand
Yuge, Hidetaka; Miyamoto, Takeshi Ken; Kikuchi, Tomofumi; Iwasaki, Yukihiro; Acta Crystallographica Section C 62 (2006) m594–m596; doi:10.1107/S0108270106043472

data_2015700
_publ_section_title
;
 The first metalloporphyrin dimer linked by a bridging
 phenylenedicarbene ligand
;
_journal_coeditor_code           MY3011
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m594
_journal_page_last               m596
_journal_paper_doi               10.1107/S0108270106043472
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Ru2 (C20 H14) (C48 H36 N4)2 (C2 H6 O)2], 3C2 H4 Cl2'
_chemical_formula_moiety         'C120 H98 N8 O2 Ru2, 3(C2 H4 Cl2)'
_chemical_formula_sum            'C126 H110 Cl6 N8 O2 Ru2'
_chemical_formula_weight         2183.06
_chemical_name_systematic
;
\m-[1,4-phenylenebis(phenylmethylidene-\kC)]bis[(ethanol-\kO)(5,10,15,20-
tetra-p-tolylporphyrinato-\k^4^N)ruthenium(II)] 1,2-dichloroethane trisolvate
;
_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                98.15(2)
_cell_angle_beta                 109.047(19)
_cell_angle_gamma                114.12(2)
_cell_formula_units_Z            1
_cell_length_a                   14.786(4)
_cell_length_b                   15.816(4)
_cell_length_c                   13.879(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.995
_cell_measurement_theta_min      14.885
_cell_volume                     2653.9(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (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 0.999
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12659
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.9165
_exptl_absorpt_correction_T_min  0.7906
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.629
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         12189
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0482
_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^)+(0.065P)^2^+1.3374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                7914
_reflns_number_total             12189
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            my3011.cif
_cod_data_source_block           I
_cod_original_cell_volume        2653.8(14)
_cod_database_code               2015700
_cod_database_fobs_code          2015700