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_1544808
_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_sum            'C38.5 H35 B2 F18 N3'
_chemical_formula_weight         903.31
_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   mixed
_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                 92.7542(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2423(2)
_cell_length_b                   22.6420(4)
_cell_length_c                   14.6138(2)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.50
_cell_measurement_theta_min      3.60
_cell_volume                     4046.12(11)
_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    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0306
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28779
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.343
_diffrn_reflns_theta_min         3.603
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  0.9208
_exptl_absorpt_correction_T_min  0.7840
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         8210
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0633
_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^)+(0.0928P)^2^+1.2643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6089
_reflns_number_total             8210
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc04893e2.cif
_cod_data_source_block           riv15k4_ImMe2iPr2BHNHBArF3_cmpd_3
_cod_depositor_comments
;Adding full bibliography for 1544802--1544808.cif.

 Adding full bibliography for 1544802--1544808.cif.
;
_cod_original_formula_sum        'C38.50 H35 B2 F18 N3'
_cod_database_code               1544808
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.884
_shelx_res_checksum              96526
_shelx_fab_checksum              63561