Stable group 8 metal porphyrin mono- and bis(dialkylcarbene) complexes: synthesis, characterization, and catalytic activity.
Wang, Hai-Xu; Wan, Qingyun; Low, Kam-Hung; Zhou, Cong-Ying; Huang, Jie-Sheng; Zhang, Jun-Long; Che, Chi-Ming; Chemical science 11 (2020) 2243–2259; doi:10.1039/c9sc05432d

data_1556873
_publ_section_title
;
 Stable group 8 metal porphyrin mono- and bis(dialkylcarbene) complexes:
 synthesis, characterization, and catalytic activity.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2243
_journal_page_last               2259
_journal_paper_doi               10.1039/c9sc05432d
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C64 H36 F20 N8 Ru, 0.25(C6 H14)'
_chemical_formula_sum            'C65.5 H39.5 F20 N8 Ru'
_chemical_formula_weight         1419.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-26 deposited with the CCDC.	2019-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.174(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.815(6)
_cell_length_b                   20.891(5)
_cell_length_c                   24.043(5)
_cell_measurement_reflns_used    817
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      53.16
_cell_measurement_theta_min      3.07
_cell_volume                     12268(5)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 717)'
_computing_publication_material  'XP, VERSION 5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      149(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
;
'Bruker D8 VENTURE KAPPA goniometer PHOTON II CPAD'
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.1765
_diffrn_reflns_av_unetI/netI     0.1160
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69230
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        53.207
_diffrn_reflns_theta_max         53.207
_diffrn_reflns_theta_min         2.421
_diffrn_source                   'Excillum MetalJet D2'
_exptl_absorpt_coefficient_mu    2.026
_exptl_absorpt_correction_T_max  0.1713
_exptl_absorpt_correction_T_min  0.0446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       ribbon
_exptl_crystal_F_000             5700
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.568
_refine_diff_density_min         -1.956
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       0.00057(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         10731
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.1093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2887
_refine_ls_wR_factor_ref         0.3252
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7204
_reflns_number_total             10731
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc05432d2.cif
_cod_data_source_block           ga_CHEM0660_sq
_cod_depositor_comments
;Adding full bibliography for 1556869--1556873.cif.

 Adding full bibliography for 1556869--1556873.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C65.50 H39.50 F20 N8 Ru'
_cod_database_code               1556873
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.556
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              95952
_shelx_fab_checksum              43286