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_7131891
_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 Os'
_chemical_formula_sum            'C52 H74 Cl2 N2 O2 Os'
_chemical_formula_weight         1020.23
_chemical_name_common            cis-alpha-(Diso)2OsCl2
_chemical_name_systematic
; 
 cis-alpha-Dichlorobis(N-(2,6-diisopropylphenyl)-4,6-di-tert-butyl-
1,2-benzoiminoxolene)osmium 
;
_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   difmap
_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                 92.0871(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7953(9)
_cell_length_b                   12.0376(5)
_cell_length_c                   22.1480(10)
_cell_measurement_reflns_used    9459
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      45.76
_cell_measurement_theta_min      2.50
_cell_volume                     5007.7(4)
_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 0.995
_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  0.0409
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            514155
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         47.348
_diffrn_reflns_theta_min         2.009
_exptl_absorpt_coefficient_mu    2.692
_exptl_absorpt_correction_T_max  0.6271
_exptl_absorpt_correction_T_min  0.4767
_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            purple
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_recrystallization_method
;
Crystals were formed by vapor diffusion of acetonitrile into
a solution of the compound dissolved in benzene.
;
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.266
_exptl_transmission_factor_max   0.6271
_exptl_transmission_factor_min   0.4767
_refine_diff_density_max         2.359
_refine_diff_density_min         -2.071
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         46238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0129P)^2^+2.1269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0507
_reflns_Friedel_coverage         0.000
_reflns_number_gt                39851
_reflns_number_total             46238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02943c2.cif
_cod_data_source_block           diso2oscl2
_cod_depositor_comments
'Adding full bibliography for 7131884--7131891.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131891
_shelx_estimated_absorpt_t_min   0.511
_shelx_estimated_absorpt_t_max   0.535
_shelxl_version_number           2013-4
_shelx_res_checksum              79982
_shelx_hkl_checksum              15729