Protonolysis and thermolysis reactions of functionalised NHC-carbene boranes and borates.
Arnold, Polly L.; Bell, Nicola L.; Marr, Isobel H.; She, Siyi; Hamilton, Jonathan; Fraser, Craig; Wang, Kai; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15419–15428; doi:10.1039/c4dt01464b

data_7032276
_publ_section_title
;
 Protonolysis and thermolysis reactions of functionalised NHC-carbene
 boranes and borates.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15419
_journal_page_last               15428
_journal_paper_doi               10.1039/c4dt01464b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C24 H41 B N2 O'
_chemical_formula_weight         384.40
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                69.63(2)
_cell_angle_beta                 70.562(19)
_cell_angle_gamma                76.389(19)
_cell_formula_units_Z            2
_cell_length_a                   9.2340(19)
_cell_length_b                   11.811(3)
_cell_length_c                   12.577(3)
_cell_measurement_reflns_used    669
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.2640
_cell_measurement_theta_min      3.7350
_cell_volume                     1201.5(5)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    ORTEP
_computing_publication_material  POV-RAY
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.1042
_diffrn_measured_fraction_theta_full 0.640
_diffrn_measured_fraction_theta_max 0.507
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.1219
_diffrn_reflns_Laue_measured_fraction_full 0.640
_diffrn_reflns_Laue_measured_fraction_max 0.507
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4846
_diffrn_reflns_point_group_measured_fraction_full 0.640
_diffrn_reflns_point_group_measured_fraction_max 0.507
_diffrn_reflns_theta_full        22.500
_diffrn_reflns_theta_max         29.749
_diffrn_reflns_theta_min         3.338
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.6576
_exptl_crystal_size_mid          0.2535
_exptl_crystal_size_min          0.0871
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3474
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1656
_refine_ls_R_factor_gt           0.1020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1810P)^2^+0.1334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2788
_refine_ls_wR_factor_ref         0.3345
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1921
_reflns_number_total             3474
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01464b2.cif
_cod_data_source_block           LSatBEt3
_cod_depositor_comments
'Adding full bibliography for 7032270--7032277.cif.'
_cod_original_formula_sum        'C0 C24 H41 B N2 O'
_cod_database_code               7032276
_shelxl_version_number           2014-3
_shelx_res_checksum              48742