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_7131886
_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         'C52 H74 Cl2 N2 O2 Ru'
_chemical_formula_sum            'C52 H74 Cl2 N2 O2 Ru'
_chemical_formula_weight         931.10
_chemical_name_common            trans-(Diso)2RuCl2
_chemical_name_systematic
; 
 trans-Dichlorobis(N-(2,6-diisopropylphenyl)-4,6-di-tert-butyl-
1,2-benzoiminoxolene)ruthenium 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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                 100.305(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1927(11)
_cell_length_b                   22.2351(14)
_cell_length_c                   13.9010(9)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.27
_cell_volume                     5228.4(6)
_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 0.999
_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  0.0606
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            74920
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_min         1.513
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9024
_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    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_recrystallization_method
;
Crystals were deposited from a hexane solution of the crude reaction
mixture (from Diso and {(cymene)RuCl2}2 heated 2d at 78 deg C in CHCl3).
;
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.9024
_refine_diff_density_max         1.064
_refine_diff_density_min         -2.364
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         12967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0717
_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^)+19.3087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10562
_reflns_number_total             12967
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02943c2.cif
_cod_data_source_block           trucl2
_cod_depositor_comments
'Adding full bibliography for 7131884--7131891.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131886
_shelx_estimated_absorpt_t_min   0.922
_shelx_estimated_absorpt_t_max   0.957
_shelxl_version_number           2013-4
_shelx_res_checksum              84726
_shelx_hkl_checksum              90437