Reactivity of a coordinated inorganic acetylene unit, HBNH, and the azidoborane cation [HB(N3)]().
Swarnakar, Anindya K.; Hering-Junghans, Christian; Ferguson, Michael J.; McDonald, Robert; Rivard, Eric; Chemical science 8 (2017) 2337–2343; doi:10.1039/c6sc04893e

data_1544806
_publ_section_title
;
 Reactivity of a coordinated inorganic acetylene unit, HBNH, and the
 azidoborane cation [HB(N3)]().
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              2337
_journal_page_last               2343
_journal_paper_doi               10.1039/c6sc04893e
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C32 H12 B F24, C22 H41 B N7'
_chemical_formula_sum            'C54 H53 B2 F24 N7'
_chemical_formula_weight         1277.65
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-01 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6084(3)
_cell_length_b                   19.7795(6)
_cell_length_c                   24.1204(6)
_cell_measurement_reflns_used    9410
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.21
_cell_measurement_theta_min      3.96
_cell_volume                     6015.3(3)
_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    'SHELXD (Schneider & Sheldrick, 2002)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42409
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.349
_diffrn_reflns_theta_min         2.889
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.8737
_exptl_absorpt_correction_T_min  0.7102
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
_exptl_crystal_F_000             2608
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_exptl_crystal_size_mid          0.170
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_refine_diff_density_max         0.480
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
; 
 Flack x determined using 5108 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.008(16)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11860
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_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0800P)^2^+2.1043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1337
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                11579
_reflns_number_total             11860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc04893e2.cif
_cod_data_source_block           riv1670_ImMe2iPr2BHN3_OTf_cmpd_11
_cod_depositor_comments
;Adding full bibliography for 1544802--1544808.cif.

 Adding full bibliography for 1544802--1544808.cif.
;
_cod_database_code               1544806
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.689
_shelx_estimated_absorpt_t_max   0.840
_shelx_res_checksum              56284