The first crystallographically characterised ruthenium(vi) alkylimido porphyrin competent for aerobic epoxidation and hydrogen atom abstraction.
Shing, Ka-Pan; Wan, Qingyun; Chang, Xiao-Yong; Che, Chi-Ming; Chemical communications (Cambridge, England) 56 (2020) 4428–4431; doi:10.1039/c9cc09972g

data_7126172
_publ_section_title
;
 The first crystallographically characterised ruthenium(vi) alkylimido
 porphyrin competent for aerobic epoxidation and hydrogen atom
 abstraction.
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4428
_journal_page_last               4431
_journal_paper_doi               10.1039/c9cc09972g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C64 H54 F8 N6 Ru'
_chemical_formula_sum            'C64 H54 F8 N6 Ru'
_chemical_formula_weight         1160.20
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2020-02-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-24 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.307(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.865(4)
_cell_length_b                   12.4422(14)
_cell_length_c                   18.7711(19)
_cell_measurement_reflns_used    4138
_cell_measurement_temperature    100
_cell_measurement_theta_max      51.00
_cell_measurement_theta_min      3.90
_cell_volume                     5290.1(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0637
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10070
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        60.010
_diffrn_reflns_theta_max         60.010
_diffrn_reflns_theta_min         3.903
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.048
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.4264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1013 before and 0.0720 after correction. The Ratio of minimum to maximum transmission is 0.5685. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         3814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0787P)^2^+1.7475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2784
_reflns_number_total             3814
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09972g2.cif
_cod_data_source_block           cxy378_0m
_cod_depositor_comments
'Adding full bibliography for 7126171--7126173.cif.'
_cod_database_code               7126172
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C25(H25), C27(H27), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B), C31(H31A,
 H31B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C19(H19),
 C20(H20), C21(H21)
;
_shelx_res_checksum              33548
_olex2_submission_special_instructions 'No special instructions were received'