Thiaborane clusters with the exoskeletal B-H group
Vrana, Jan; Holub, Josef; Samsonov, Maksim Andreevich; Ruzickova, Zdenka; Fanfrlik, Jindrich; Hnyk, Drahomír; Růžička, Aleš; Chemical Communications  (2019) –; doi:10.1039/C9CC00952C

data_7123030
_publ_section_title
;
 Thiaborane clusters with the exoskeletal B-H group
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00952C
_journal_year                    2019
_chemical_formula_moiety         'H11 B10 S, C10 H11 N2'
_chemical_formula_sum            'C10 H22 B10 N2 S'
_chemical_formula_weight         310.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-02-01 deposited with the CCDC.    2019-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.739(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2222(7)
_cell_length_b                   16.0093(12)
_cell_length_c                   6.8094(5)
_cell_measurement_reflns_used    2930
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.54
_cell_volume                     885.93(12)
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9319
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.967
_diffrn_reflns_theta_min         2.544
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.8229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       stick
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         905
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0728P)^2^+2.0491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                779
_reflns_number_total             905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc00952c2.cif
_cod_data_source_block           6a
_cod_database_code               7123030
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.976
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.845
;
_shelx_res_checksum              66155
_shelx_hkl_checksum              29858