Acyl Protection Strategy for Synthesis of a Protic NHC Complex via N-Acyl Methanolysis†
Dobereiner, Graham E.; Chamberlin, Catherine A.; Schley, Nathan D.; Crabtree, Robert H.; Organometallics 29 (2010) 5728–; doi:10.1021/om100452g

data_4066413
_publ_section_title
;
 Acyl Protection Strategy for Synthesis of a Protic NHC Complex via N-Acyl
 Methanolysis&#x2020;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5728
_journal_paper_doi               10.1021/om100452g
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C19 H17 B F4 N2 O5 '
_chemical_formula_sum            'C19 H17 B F4 N2 O5'
_chemical_formula_weight         440.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.7252(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.03604(15)
_cell_length_b                   13.4879(3)
_cell_length_c                   18.4796(3)
_cell_measurement_reflns_used    7950
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      70.0
_cell_measurement_theta_min      6.6
_cell_volume                     2000.73(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12836
_diffrn_reflns_theta_full        70.06
_diffrn_reflns_theta_max         70.06
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904.00
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3647
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0585P)^2^+0.6966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1668
_reflns_number_gt                1764
_reflns_number_total             3647
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om100452g_si_001.cif
_cod_data_source_block           N-benzoyl-N-methyl-benzimidazolium(COOMe)2_BF4
_cod_original_cell_volume        2000.73(6)
_cod_original_formula_sum        'C19 H17 B F4 N2 O5 '
_cod_database_code               4066413