Reactions of iodine-nitrene reagents with boranes.
Postle, Shawn; Stephan, Douglas W.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 4436–4439; doi:10.1039/c5dt00142k

data_7033907
_publ_section_title
;
 Reactions of iodine-nitrene reagents with boranes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4436
_journal_page_last               4439
_journal_paper_doi               10.1039/c5dt00142k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C19 H8 B F10 N O2 S'
_chemical_formula_sum            'C19 H8 B F10 N O2 S'
_chemical_formula_weight         515.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2014-12-19
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2014-12-28 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                101.452(4)
_cell_angle_beta                 92.380(4)
_cell_angle_gamma                111.680(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3826(6)
_cell_length_b                   11.3424(8)
_cell_length_c                   11.4015(8)
_cell_measurement_reflns_used    6287
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.37
_cell_volume                     979.42(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      149.4
_diffrn_measured_fraction_theta_full 0.9812
_diffrn_measured_fraction_theta_max 0.9812
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14021
_diffrn_reflns_theta_full        27.4363
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0459 before and 0.0361 after correction.
The Ratio of minimum to maximum transmission is 0.9292.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.7466
_exptl_crystal_description       needle
_exptl_crystal_F_000             512.7399
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.3958
_refine_diff_density_min         -0.4144
_refine_diff_density_rms         0.0856
_refine_ls_d_res_high            0.7713
_refine_ls_d_res_low             11.0853
_refine_ls_goodness_of_fit_ref   1.0459
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    14
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0459
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.3554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0959
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3171
_reflns_number_total             4394
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5dt00142k2.cif
_cod_data_source_block           SP007_0M
_cod_depositor_comments
'Adding full bibliography for 7033906--7033909.cif.'
_cod_database_code               7033907
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C5(H5a,H5b,H5c)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C6(H6), C7(H7), C2(H2), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'