Slip to π Ru: structural distortions due to metal-iminoxolene π bonding.
Ayson, Patricia Rose H.; Brown, Seth N.; Chemical communications (Cambridge, England) 59 (2023) 9618–9621; doi:10.1039/d3cc02943c

data_7131887
_publ_section_title
;
 Slip to &#x3c0; Ru: structural distortions due to metal-iminoxolene
 &#x3c0; bonding.
;
_journal_issue                   63
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9618
_journal_page_last               9621
_journal_paper_doi               10.1039/d3cc02943c
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C72 H58 Cl2 F24 N2 O2 Ru'
_chemical_formula_sum            'C72 H58 Cl2 F24 N2 O2 Ru'
_chemical_formula_weight         1611.17
_chemical_name_common            trans-(CF3Tio)2RuCl2
_chemical_name_systematic
;
trans-bis(N-2'-(3,5,3",5"-tetrakis(trifluoromethyl-
terphenyl)-4,6-di-tert-butyl-2-iminobenzoquinone)
ruthenium dichloride
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-15 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                76.1839(15)
_cell_angle_beta                 82.2455(15)
_cell_angle_gamma                68.8954(14)
_cell_formula_units_Z            2
_cell_length_a                   13.2962(13)
_cell_length_b                   13.5768(14)
_cell_length_c                   21.676(2)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      59.240
_cell_measurement_theta_min      4.617
_cell_volume                     3539.7(6)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2012/2 (Sheldrick, 2012)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of \w and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            58028
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.804
_diffrn_reflns_theta_min         1.643
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.7267
_exptl_absorpt_correction_T_min  0.6785
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
_exptl_crystal_recrystallization_method
;
Slow diffusion of acetonitrile into dichloromethane
from a layered solution.
;
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1200
_refine_ls_number_reflns         19265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0396P)^2^+2.3566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15573
_reflns_number_total             19265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02943c2.cif
_cod_data_source_block           prha_2_92
_cod_depositor_comments
'Adding full bibliography for 7131884--7131891.cif.'
_cod_database_code               7131887
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.926
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              52642
_shelx_hkl_checksum              64393