Twisting the arm: structural constraints in bicyclic expanded-ring N-heterocyclic carbenes.
Sampford, Katharine R.; Carden, Jamie L.; Kidner, Edward B.; Berry, Abigail; Cavell, Kingsley J.; Murphy, Damien M.; Kariuki, Benson M.; Newman, Paul D.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 1850–1858; doi:10.1039/c8dt04462g

data_7048667
_publ_section_title
;
 Twisting the arm: structural constraints in bicyclic expanded-ring
 N-heterocyclic carbenes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1850
_journal_page_last               1858
_journal_paper_doi               10.1039/c8dt04462g
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C45 H58 Au B F4 N8 O'
_chemical_formula_sum            'C45 H58 Au B F4 N8 O'
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_space_group_crystal_system      monoclinic
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_atom_sites_solution_hydrogens   geom
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2018-12-10 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
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_computing_molecular_graphics    ORTEP-3
_computing_publication_material  WinGX
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_computing_structure_solution    SHELXS
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0346
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_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34142
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
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_exptl_absorpt_coefficient_mu    6.688
_exptl_absorpt_correction_T_max  0.985
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.141
_refine_diff_density_max         1.032
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Flack x determined using 7706 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1461
_refine_ls_number_reflns         17626
_refine_ls_number_restraints     2556
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0371
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+7.3911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1009
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                17021
_reflns_number_total             17626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04462g2.cif
_cod_data_source_block           pdn1505
_cod_depositor_comments
'Adding full bibliography for 7048655--7048669.cif.'
_cod_database_code               7048667
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.168
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_shelx_res_checksum              36387