New, potentially chelating NHC ligands; synthesis, complexation studies, and preliminary catalytic evaluation.
Ou, Arnold; Wu, Linglin; Salvador, Alvaro; Sipos, Gellert; Zhao, Guangzhen; Skelton, Brian W.; Sobolev, Alexandre N.; Dorta, Reto; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3631–3641; doi:10.1039/c6dt04534k

data_7042167
_publ_section_title
;
 New, potentially chelating NHC ligands; synthesis, complexation studies,
 and preliminary catalytic evaluation.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3631
_journal_page_last               3641
_journal_paper_doi               10.1039/c6dt04534k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C31 H33 N4 O2, B F4'
_chemical_formula_sum            'C31 H33 B F4 N4 O2'
_chemical_formula_weight         580.42
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_audit_creation_date             2012-05-12T21:35:30-00:00
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_audit_update_record
;
2016-11-24 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.542(4)
_cell_angle_gamma                90
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_cell_measurement_reflns_used    2762
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.6569
_cell_volume                     2752.3(2)
_computing_cell_refinement
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        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
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_computing_data_collection
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        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
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        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
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_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0200093
_diffrn_orient_matrix_UB_12      -0.0471753
_diffrn_orient_matrix_UB_13      -0.0138887
_diffrn_orient_matrix_UB_21      0.00471
_diffrn_orient_matrix_UB_22      0.0310872
_diffrn_orient_matrix_UB_23      -0.0318801
_diffrn_orient_matrix_UB_31      0.052827
_diffrn_orient_matrix_UB_32      0.0151102
_diffrn_orient_matrix_UB_33      0.0222093
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
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_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_number            13629
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_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    0.107
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_exptl_absorpt_correction_T_min  0.9293
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;
      CrysAlisPro, Oxford Diffraction Ltd.,
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        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.301
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_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         6534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                3814
_reflns_number_total             6534
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6dt04534k2.cif
_cod_data_source_block           rda004
_cod_depositor_comments
'Adding full bibliography for 7042167--7042177.cif.'
_cod_original_cell_volume        2752.27(19)
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_database_code               7042167
_shelx_res_checksum              63895