Synthesis of mono- and polyfunctional organosilicon derivatives of polyhedral carboranes for the preparation of hybrid polymer materials
Minyaylo, E. O.; Kudryavtseva, A. I.; Zubova, V. Y.; Anisimov, A. A.; Zaitsev, A. V.; Ol'shevskaya, V. A.; Dolgushin, F. M.; Peregudov, A. S.; Muzafarov, A. M.; New Journal of Chemistry 46 (2022) 11143–11148; doi:10.1039/D2NJ01266A

data_7061499
_publ_section_title
;
 Synthesis of mono- and polyfunctional organosilicon derivatives of
 polyhedral carboranes for the preparation of hybrid polymer materials
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11143
_journal_page_last               11148
_journal_paper_doi               10.1039/D2NJ01266A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C5 H16 B10'
_chemical_formula_sum            'C5 H16 B10'
_chemical_formula_weight         184.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-04 deposited with the CCDC.	2022-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   10.2079(6)
_cell_length_c                   7.7368(5)
_cell_measurement_reflns_used    2936
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.45
_cell_volume                     1134.89(12)
_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      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0417
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_l_max       10
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_diffrn_reflns_number            13981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.447
_exptl_absorpt_coefficient_mu    0.047
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.160
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_refine_diff_density_max         0.259
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_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3282
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0742P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1149
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                2853
_reflns_number_total             3282
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01266a2.cif
_cod_data_source_block           ek5
_cod_depositor_comments          'Adding full bibliography for 7061499.cif.'
_cod_database_code               7061499
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              45215