Red-light-activatable ruthenium phthalocyanine catalysts
Ishikawa, Yuta; Kameyama, Tatsuya; Torimoto, Tsukasa; Maeda, Hajime; Segi, Masahito; Furuyama, Taniyuki; Chemical Communications  (2021) –; doi:10.1039/D1CC06307C

data_7129314
_publ_section_title
;
 Red-light-activatable ruthenium phthalocyanine catalysts
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06307C
_journal_year                    2021
_chemical_formula_moiety         'C44 H24 F6 N10 Ru'
_chemical_formula_sum            'C44 H24 F6 N10 Ru'
_chemical_formula_weight         907.80
_chemical_name_common            (p-CF3pyridyl)2RuPc
_chemical_name_systematic
'Phthalocyaninato ruthenium bis(p-trifluoromethylpyridyl)'
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-09-07 deposited with the CCDC.	2021-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.370(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1094(18)
_cell_length_b                   22.559(2)
_cell_length_c                   10.5878(10)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      70.77
_cell_measurement_theta_min      4.40
_cell_volume                     4558.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14260
_diffrn_reflns_point_group_measured_fraction_full 0.782
_diffrn_reflns_point_group_measured_fraction_max 0.782
_diffrn_reflns_theta_full        66.497
_diffrn_reflns_theta_max         66.497
_diffrn_reflns_theta_min         5.920
_exptl_absorpt_coefficient_mu    3.351
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (2008) SADABS. University of G\"ottingen, Germany.'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/ethanol'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.635
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 2270 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.227(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         6274
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+15.6747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.591
_reflns_Friedel_fraction_full    0.582
_reflns_Friedel_fraction_max     0.582
_reflns_number_gt                6211
_reflns_number_total             6274
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc06307c2.cif
_cod_data_source_block           test_b_sq
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7129314
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.554
_shelx_estimated_absorpt_t_max   0.730
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              83782
_shelx_fab_checksum              15781