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_1570950
_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 H37 B7 Os2'
_chemical_formula_weight         733.56
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-09-08 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.6454(8)
_cell_length_b                   23.6454(8)
_cell_length_c                   8.8984(3)
_cell_measurement_reflns_used    9242
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.80
_cell_measurement_theta_min      2.44
_cell_volume                     4975.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            72125
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.987
_diffrn_reflns_theta_max         24.987
_diffrn_reflns_theta_min         1.722
_exptl_absorpt_coefficient_mu    10.211
_exptl_absorpt_correction_T_max  0.374
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_description       Block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
; 
 Flack x determined using 1632 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.023(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0096P)^2^+9.3119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0376
_refine_ls_wR_factor_ref         0.0407
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3960
_reflns_number_total             4381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06464f2.cif
_cod_data_source_block           os
_cod_depositor_comments
'Adding full bibliography for 1570947--1570951.cif.'
_cod_original_cell_volume        4975.1(4)
_cod_database_code               1570950
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.261
_shelx_estimated_absorpt_t_max   0.374
_shelx_res_checksum              22205