[closo-B10H8-1,10-(COOH)2]2-: A building block for functional materials?
Kapuscinski, Szymon; Hietsoi, Oleksandr; Pietrzak, Anna; Friedli, Andrienne C.; Kaszynski, Piotr; Chemical Communications  (2022) –; doi:10.1039/D1CC06485A

data_7129385
_publ_section_title
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 [closo-B10H8-1,10-(COOH)2]2-: A building block for functional materials?
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_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06485A
_journal_year                    2022
_chemical_formula_moiety         'C6 H18.97 B10 Cl0.03 N2 O2, C16 H36 N'
_chemical_formula_sum            'C22 H54.97 B10 Cl0.03 N3 O2'
_chemical_formula_weight         502.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     other
_audit_creation_method           SHELXL-2018/3
_audit_update_record
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2021-12-06 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
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_cell_angle_alpha                84.664(2)
_cell_angle_beta                 82.6090(10)
_cell_angle_gamma                64.955(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3429(2)
_cell_length_b                   10.3905(2)
_cell_length_c                   18.4914(3)
_cell_measurement_reflns_used    32484
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.6890
_cell_measurement_theta_min      4.6830
_cell_volume                     1611.32(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.937
_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  0.0296
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46429
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.765
_diffrn_reflns_theta_min         4.702
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
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    1.036
_exptl_crystal_description       block
_exptl_crystal_F_000             548.9
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0555P)^2^+0.6171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6025
_reflns_number_total             6506
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc06485a2.cif
_cod_data_source_block           SK_410
_cod_database_code               7129385
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.955
_oxdiff_exptl_absorpt_empirical_full_min 0.757
_oxdiff_exptl_absorpt_empirical_full_max 1.392
_oxdiff_exptl_absorpt_empirical_details
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Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
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_shelx_res_checksum              5103