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.; Ruzickova, Zdenka; Holub, Josef; Bavol, Dmytro; Nau, Werner M.; Gabel, Detlef; Gruner, Bohumir; Chemical Communications  (2019) –; doi:10.1039/C9CC07678F

data_7124351
_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_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC07678F
_journal_year                    2019
_chemical_formula_moiety         'C9 H23 B8 I, C9 H23 B8 I'
_chemical_formula_sum            'C9 H23 B8 I'
_chemical_formula_weight         344.65
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc214w14
_audit_creation_method           'APEX3 v2016.5-0'
_audit_update_record
;
2018-11-27 deposited with the CCDC.    2019-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.782(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8681(4)
_cell_length_b                   15.5552(7)
_cell_length_c                   13.3803(7)
_cell_measurement_reflns_used    28988
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1637.46(14)
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_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  0.0327
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28988
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         2.986
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.597
_exptl_crystal_size_mid          0.299
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.205
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3755
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+2.5914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3320
_reflns_number_total             3755
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07678f2.cif
_cod_data_source_block           2g2i
_cod_database_code               7124351
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.746
;
_shelxl_version_number           2013-4
_shelx_res_checksum              90632