New Aspects of Ruthenium-Mediated Polyhedral Contraction of Monocarbollides
Loginov, Dmitry A.; Dolgushin, Fedor M.; Konoplev, Vitalii E.; Tachaev, Maxim V.; Inorganics 10 (2022) 158–; doi:10.3390/inorganics10100158

data_1567739
_publ_section_title
;
 New Aspects of Ruthenium-Mediated Polyhedral Contraction of
 Monocarbollides
;
_journal_issue                   10
_journal_name_full               Inorganics
_journal_page_first              158
_journal_paper_doi               10.3390/inorganics10100158
_journal_volume                  10
_journal_year                    2022
_chemical_formula_moiety         'C44 H45 B8 Cl O P2 Ru, 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H49 B8 Cl5 O P2 Ru'
_chemical_formula_weight         1044.59
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.170(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.467(11)
_cell_length_b                   15.515(9)
_cell_length_c                   18.611(11)
_cell_measurement_reflns_used    990
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      2.5
_cell_volume                     5249(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1263
_diffrn_reflns_av_unetI/netI     0.1663
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45233
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.720
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       prism
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.260
_refine_diff_density_max         2.931
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         10275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.0987
_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^)+(0.1000P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2428
_refine_ls_wR_factor_ref         0.2767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5005
_reflns_number_total             10275
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            5a.cif
_cod_data_source_block           rucb8pm
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567739
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.850
_shelx_res_checksum              74315
_shelx_hkl_checksum              74078