Versatile, one-pot introduction of nonahalogenated 2-ammonio-decaborate ions as boron cluster scaffolds into organic molecules; host-guest complexation with γ-cyclodextrin.
El Anwar, Suzan; Assaf, Khaleel I.; Begaj, Barbara; Samsonov, Maksim A.; RůŽičková, Zdeňka; Holub, Josef; Bavol, Dmytro; Nau, Werner M.; Gabel, Detlef; Grűner, Bohumír; Chemical communications (Cambridge, England) 55 (2019) 13669–13672; doi:10.1039/c9cc07678f

data_7125738
_publ_section_title
;
 Versatile, one-pot introduction of nonahalogenated 2-ammonio-decaborate
 ions as boron cluster scaffolds into organic molecules; host-guest
 complexation with \g-cyclodextrin.
;
_journal_issue                   91
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13669
_journal_page_last               13672
_journal_paper_doi               10.1039/c9cc07678f
_journal_volume                  55
_journal_year                    2019
_chemical_formula_sum            'C18 H59 B20 I18 K N5 O7.5'
_chemical_formula_weight         3005.20
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-08-29 deposited with the CCDC.	2019-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                64.047(3)
_cell_angle_beta                 88.647(3)
_cell_angle_gamma                82.635(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1189(10)
_cell_length_b                   20.238(2)
_cell_length_c                   22.110(3)
_cell_measurement_reflns_used    9716
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      2.23
_cell_volume                     4034.9(8)
_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 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0783
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            173594
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.190
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.984
_exptl_absorpt_correction_T_max  0.1656
_exptl_absorpt_correction_T_min  0.0540
_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    2.474
_exptl_crystal_description       plate
_exptl_crystal_F_000             2670
_exptl_crystal_size_max          0.630
_exptl_crystal_size_mid          0.402
_exptl_crystal_size_min          0.198
_refine_diff_density_max         1.892
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         19483
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0401P)^2^+36.9667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1041
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15564
_reflns_number_total             19483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07678f2.cif
_cod_data_source_block           jhl180411I
_cod_original_cell_volume        4035.0(8)
_cod_original_formula_sum        'C18 H59 B20 I18 K N5 O7.50'
_cod_database_code               7125738
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.096
_shelx_estimated_absorpt_t_max   0.338
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.326
;
_shelx_res_checksum              90836