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_4335772
_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'
_chemical_formula_sum            'C46 H27 Cl N4 O2 Ru'
_chemical_formula_weight         804.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.941(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.102(5)
_cell_length_b                   24.532(13)
_cell_length_c                   30.099(15)
_cell_measurement_reflns_used    8456
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.14
_cell_volume                     7455(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1248
_diffrn_reflns_av_sigmaI/netI    0.0939
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            60901
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_correction_T_min  0.8864
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick 1996'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       needle
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.923
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         13753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.0982
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[?^2^(Fo^2^)+(0.1587P)^2^+9.9860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2454
_refine_ls_wR_factor_ref         0.2889
_reflns_number_gt                8456
_reflns_number_total             13753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401314a_si_004.cif
_cod_data_source_block           Ru(NFTPP)(CO)2Cl-c
_cod_database_code               4335772