Polar derivatives of [<i>closo</i>-1-CB<sub>9</sub>H<sub>10</sub>]<sup>-</sup> and [<i>closo</i>-1-CB<sub>11</sub>H<sub>12</sub>]<sup>-</sup> anions as high Δ<i>ε</i> additives to a nematic host: a comparison of the CH<sub>2</sub>CH<sub>2</sub> and COO linking groups.
Jakubowski, Rafał; Pecyna, Jacek; Ali, Muhammad O.; Pietrzak, Anna; Friedli, Andrienne C.; Kaszyński, Piotr; Dalton transactions (Cambridge, England : 2003) 50 (2021) 3671–3681; doi:10.1039/d1dt00211b

data_7706644
_publ_section_title
;
 Polar derivatives of
 [<i>closo</i>-1-CB<sub>9</sub>H<sub>10</sub>]<sup>-</sup> and
 [<i>closo</i>-1-CB<sub>11</sub>H<sub>12</sub>]<sup>-</sup> anions as high
 \D<i>\e</i> additives to a nematic host: a comparison of the
 CH<sub>2</sub>CH<sub>2</sub> and COO linking groups.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3671
_journal_page_last               3681
_journal_paper_doi               10.1039/d1dt00211b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C18 H35 B9 O S'
_chemical_formula_sum            'C18 H35 B9 O S'
_chemical_formula_weight         396.81
_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
_atom_sites_solution_primary     other
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-02-07 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.2400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.06960(10)
_cell_length_b                   10.93580(10)
_cell_length_c                   18.2678(2)
_cell_measurement_reflns_used    17768
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      78.9910
_cell_measurement_theta_min      3.8770
_cell_volume                     2290.03(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24866
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.503
_diffrn_reflns_theta_min         3.900
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       rod
_exptl_crystal_F_000             848
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: AcOEt/i-octane solution'
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.9266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4377
_reflns_number_total             4666
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00211b2.cif
_cod_data_source_block           2a_3_b
_cod_depositor_comments
'Adding full bibliography for 7706642--7706645.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706644
_shelx_shelxl_version_number     2018/1
_oxdiff_exptl_absorpt_empirical_full_min 0.901
_oxdiff_exptl_absorpt_empirical_full_max 1.095
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              13749