Synthesis and Isomerization of N-Fused Tetraphenylporphyrin Ruthenium(II) Complexes
Motoki Toganoh; Hideaki Matsuo; Ayumi Sato; Yuya Hirashima; Hiroyuki Furuta; Inorganic Chemistry 52 (2013) 9613–9619; doi:10.1021/ic401314a

data_4335771
_publ_section_title
;
 Synthesis and Isomerization of N-Fused Tetraphenylporphyrin Ruthenium(II)
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9613
_journal_page_last               9619
_journal_paper_doi               10.1021/ic401314a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C46 H27 Cl N4 O2 Ru, C H2 Cl2'
_chemical_formula_sum            'C47 H29 Cl3 N4 O2 Ru'
_chemical_formula_weight         889.16
_chemical_name_systematic
; 
 ? 
;
_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                103.6270(10)
_cell_angle_beta                 94.340(2)
_cell_angle_gamma                103.108(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7741(7)
_cell_length_b                   12.5610(9)
_cell_length_c                   16.6774(13)
_cell_measurement_reflns_used    5216
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.72
_cell_volume                     1919.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11520
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.9739
_exptl_absorpt_correction_T_min  0.8898
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick 1996'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       platelet
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.611
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0513
_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/[?^2^(Fo^2^)+(0.0632P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                5216
_reflns_number_total             7497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401314a_si_003.cif
_cod_data_source_block           Ru(NFTPP)(CO)2Cl-b
_cod_database_code               4335771