Wheel-to-rhomboid isomerization as well as nitrene transfer catalysis of ruthenium-thiolate wheels.
Tso, Ken Chi-Hang; Chan, Sharon Lai-Fung; Huang, Jie-Sheng; Che, Chi-Ming; Chemical communications (Cambridge, England) 53 (2017) 2419–2422; doi:10.1039/c6cc09903c

data_7119539
_publ_section_title
;
 Wheel-to-rhomboid isomerization as well as nitrene transfer catalysis of
 ruthenium-thiolate wheels.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2419
_journal_page_last               2422
_journal_paper_doi               10.1039/c6cc09903c
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C100 H150 O16 Os8 S16'
_chemical_formula_weight         3642.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-13 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                72.157(4)
_cell_angle_beta                 88.111(5)
_cell_angle_gamma                73.892(5)
_cell_formula_units_Z            2
_cell_length_a                   15.4686(19)
_cell_length_b                   17.485(2)
_cell_length_c                   19.258(2)
_cell_measurement_temperature    173(2)
_cell_volume                     4755.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35248
_diffrn_reflns_theta_full        66.13
_diffrn_reflns_theta_max         66.13
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    23.443
_exptl_crystal_density_diffrn    2.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3484
_refine_diff_density_max         3.010
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         14963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+39.8816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                13292
_reflns_number_total             14963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc09903c2.cif
_cod_data_source_block           osmium8
_cod_depositor_comments
'Adding full bibliography for 7119539--7119540.cif.'
_cod_original_cell_volume        4755.9(10)
_cod_database_code               7119539