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_7042168
_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         'C33 H37 N4, B F4'
_chemical_formula_sum            'C33 H37 B F4 N4'
_chemical_formula_weight         576.48
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_primary     direct
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_audit_creation_date             2012-10-16T15:34:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-11-24 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.562(2)
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_cell_length_c                   18.6051(4)
_cell_measurement_reflns_used    8954
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.8823
_cell_measurement_theta_min      2.8179
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_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_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 16.0009
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0154815
_diffrn_orient_matrix_UB_12      0.0257496
_diffrn_orient_matrix_UB_13      -0.0287997
_diffrn_orient_matrix_UB_21      -0.0024888
_diffrn_orient_matrix_UB_22      0.0524158
_diffrn_orient_matrix_UB_23      0.0163623
_diffrn_orient_matrix_UB_31      0.0533532
_diffrn_orient_matrix_UB_32      -0.0049613
_diffrn_orient_matrix_UB_33      0.0231677
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0345
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_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_l_min       -20
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_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  1
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_exptl_absorpt_process_details
;
  CrysAlisPro, Agilent Technologies,
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
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_refine_diff_density_max         0.367
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_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_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^+1.3634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                6074
_reflns_number_total             7254
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6dt04534k2.cif
_cod_data_source_block           rda091
_cod_depositor_comments
'Adding full bibliography for 7042167--7042177.cif.'
_cod_original_cell_volume        2873.23(9)
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_database_code               7042168
_shelx_res_checksum              20674