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_7131885
_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         'C70 H89 N2 O2 Os P, 2 (C H2 Cl2)'
_chemical_formula_sum            'C72 H93 Cl4 N2 O2 Os P'
_chemical_formula_weight         1381.45
_chemical_name_common            '(Diso)2OsPPh3 . 2 CH2Cl2'
_chemical_name_systematic
;
Bis(N-(2,6-diisopropylphenyl)-4,6-di-tert-butyl-1,2-benzoiminoxolene)-
(triphenylphosphine)osmium dichloromethane solvate
;
_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   mixed
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   isomor
_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                101.7330(16)
_cell_angle_beta                 101.0916(16)
_cell_angle_gamma                107.4927(16)
_cell_formula_units_Z            2
_cell_length_a                   11.6271(13)
_cell_length_b                   15.7458(18)
_cell_length_c                   20.984(2)
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      56.516
_cell_measurement_theta_min      4.726
_cell_volume                     3452.8(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      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0227
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53324
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_min         1.412
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.069
_exptl_absorpt_correction_T_max  0.8530
_exptl_absorpt_correction_T_min  0.6530
_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    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_recrystallization_method
;
Crystals were formed by liquid diffusion of acetonitrile into
a solution of the compound dissolved in dichloromethane.
;
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.335
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         17058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+3.1684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0626
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15759
_reflns_number_total             17058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02943c2.cif
_cod_data_source_block           ospph3
_cod_depositor_comments
'Adding full bibliography for 7131884--7131891.cif.'
_cod_original_cell_volume        3452.8(7)
_cod_database_code               7131885
_shelx_estimated_absorpt_t_min   0.521
_shelx_estimated_absorpt_t_max   0.804
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelxl_version_number           2013-4
_shelx_res_checksum              10721
_shelx_hkl_checksum              30577
_shelx_fab_checksum              41553