Experimental and quantum chemical studies of anionic analogues of N-heterocyclic carbenes.
Niu, Haoyu; Mangan, Robert J.; Protchenko, Andrey V.; Phillips, Nicholas; Unkrig, Wiebke; Friedmann, Christian; Kolychev, Eugene L.; Tirfoin, Rémi; Hicks, Jamie; Aldridge, Simon; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7445–7455; doi:10.1039/c8dt01661e

data_7046315
_publ_section_title
;
 Experimental and quantum chemical studies of anionic analogues of
 N-heterocyclic carbenes.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7445
_journal_page_last               7455
_journal_paper_doi               10.1039/c8dt01661e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C51 H49 Au B Cl2 F15 N2 S'
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2018-04-19 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
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_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.983
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_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
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_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0460
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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^)+(0.0797P)^2^+18.5747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1298
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_reflns_number_gt                8762
_reflns_number_total             10583
_reflns_threshold_expression     'I > 2\s(I)'
_oxford_structure_analysis_title 058rmjc15
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_cod_data_source_block           058rmjc15
_cod_depositor_comments
'Adding full bibliography for 7046314--7046326.cif.'
_cod_database_code               7046315
_shelx_shelxl_version_number     2014/7
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