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_1570951
_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 H39 B9 Os2'
_chemical_formula_weight         757.20
_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   mixed
_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                 99.649(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9252(10)
_cell_length_b                   14.6904(16)
_cell_length_c                   20.153(2)
_cell_measurement_reflns_used    9174
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.70
_cell_volume                     2605.0(5)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0570
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            70440
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.021
_exptl_absorpt_coefficient_mu    9.753
_exptl_absorpt_correction_T_max  0.3471
_exptl_absorpt_correction_T_min  0.1376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.084
_refine_diff_density_max         3.927
_refine_diff_density_min         -1.990
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4586
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+32.5975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3942
_reflns_number_total             4586
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06464f2.cif
_cod_data_source_block           OS3
_cod_depositor_comments
'Adding full bibliography for 1570947--1570951.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1570951
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.138
_shelx_estimated_absorpt_t_max   0.495
_shelx_res_checksum              72026