Rule breaker boron clusters: a new class of hypoelectronic osmaborane clusters [(Cp*Os)<sub>2</sub>B<sub><i>n</i></sub>H<sub><i>n</i></sub>] (<i>n</i> = 6-10).
Kar, Ketaki; Kar, Sourav; Ghosh, Sundargopal; Chemical science 15 (2024) 4179–4186; doi:10.1039/d3sc06464f

data_1570948
_publ_section_title
;
 Rule breaker boron clusters: a new class of hypoelectronic osmaborane
 clusters [(Cp*Os)<sub>2</sub>B<sub><i>n</i></sub>H<sub><i>n</i></sub>]
 (<i>n</i> = 6-10).
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              4179
_journal_page_last               4186
_journal_paper_doi               10.1039/d3sc06464f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C20 H40 B10 Os2'
_chemical_formula_weight         769.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-08-28 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.42(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.891(8)
_cell_length_b                   15.195(11)
_cell_length_c                   19.952(18)
_cell_measurement_reflns_used    5959
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      2.68
_cell_volume                     2651(4)
_computing_cell_refinement       'APEX4/SAINT V8.40B (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, v2021.4-0)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.029
_exptl_absorpt_coefficient_mu    9.584
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.1803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_description       plate
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.045
_refine_diff_density_max         2.549
_refine_diff_density_min         -2.438
_refine_diff_density_rms         0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4642
_refine_ls_number_restraints     490
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1031P)^2^+106.9897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2329
_refine_ls_wR_factor_ref         0.2685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3529
_reflns_number_total             4642
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06464f2.cif
_cod_data_source_block           OS2
_cod_depositor_comments
'Adding full bibliography for 1570947--1570951.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1570948
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.229
_shelx_estimated_absorpt_t_max   0.672
_shelx_res_checksum              66747