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_7131884
_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         'C36 H29 F12 N O'
_chemical_formula_sum            'C36 H29 F12 N O'
_chemical_formula_weight         719.60
_chemical_name_common            CF3Tio
_chemical_name_systematic
N-(2,6-bis(3,5-bis(trifluoromethyl)phenyl)phenyl)-4,6-di-tert-butyl-2-imino-1,2-benzoquinone
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-06-15 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.2437(13)
_cell_length_b                   9.7698(6)
_cell_length_c                   33.781(3)
_cell_measurement_reflns_used    9685
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.39
_cell_volume                     6681.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            146007
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_min         1.570
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_correction_T_min  0.9555
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2944
_exptl_crystal_recrystallization_method
'Crystals deposited on standing of a supersaturated solutionof the compound in methanol at room temperature.'
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.158
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         8290
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0400P)^2^+5.9855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7145
_reflns_number_total             8290
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02943c2.cif
_cod_data_source_block           cf3tio
_cod_depositor_comments
'Adding full bibliography for 7131884--7131891.cif.'
_cod_original_cell_volume        6681.0(8)
_cod_database_code               7131884
_shelx_estimated_absorpt_t_min   0.951
_shelx_estimated_absorpt_t_max   0.979
_shelxl_version_number           2013-4
_shelx_res_checksum              48948
_shelx_hkl_checksum              35377