Anionic N-heterocyclic carbenes (NHCs): a versatile route to saturated NHCs bearing pendant weakly coordinating anions.
Phillips, Nicholas; Tirfoin, Rémi; Aldridge, Simon; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15279–15282; doi:10.1039/c4dt02662d

data_7032257
_publ_section_title
;
 Anionic N-heterocyclic carbenes (NHCs): a versatile route to saturated
 NHCs bearing pendant weakly coordinating anions.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15279
_journal_page_last               15282
_journal_paper_doi               10.1039/c4dt02662d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C63 H73 Au1 B1 Cl1 F15 Li1 N2 O4'
_chemical_formula_sum            'C63 H73 Au B Cl F15 Li N2 O4'
_chemical_formula_weight         1457.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2014-04-23
_audit_creation_method           CRYSTALS_ver_14.43
_cell_angle_alpha                69.270(2)
_cell_angle_beta                 87.964(2)
_cell_angle_gamma                88.679(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8473(3)
_cell_length_b                   16.4395(4)
_cell_length_c                   19.8987(4)
_cell_measurement_reflns_used    18372
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      4
_cell_volume                     3316.39(15)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.139
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            89243
_diffrn_reflns_theta_full        67.462
_diffrn_reflns_theta_max         77.543
_diffrn_reflns_theta_min         3.013
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.303
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_platon_squeeze_details
;
;
_refine_diff_density_max         3.25
_refine_diff_density_min         -2.64
_refine_ls_extinction_coef       61(7)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0183
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         13735
_refine_ls_number_restraints     416
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.0017059
_refine_ls_shift/su_mean         0.0000981
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.07P)^2^ +28.17P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2188
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2188
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              20
_reflns_limit_k_min              -19
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                9287
_reflns_number_total             13788
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.50
_oxford_diffrn_Wilson_scale      0.15
_oxford_refine_ls_r_factor_ref   0.1159
_oxford_refine_ls_scale          3.04(4)
_oxford_reflns_number_all        13735
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '204NPRT14 in P -1'
_cod_data_source_file            c4dt02662d2.cif
_cod_data_source_block           204NPRT14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7032252--7032257.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C63 H73 Au1 B1 Cl1 F15 Li1 N2 O4'
_cod_database_code               7032257
_iucr_refine_instructions_details_constraints
;
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
CONT EXTPARAM 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  83,X'S) H   (  82,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) H   (  93,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) H   ( 153,X'S) 
RIDE C   (  16,X'S) H   ( 163,X'S) H   ( 162,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) H   ( 532,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 633,X'S) H   ( 632,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) H   ( 642,X'S) H   ( 643,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 663,X'S) H   ( 662,X'S) H   ( 661,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) H   ( 672,X'S) H   ( 673,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) H   ( 692,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) H   ( 702,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) H   ( 712,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) H   ( 722,X'S) H   ( 723,X'S) H   ( 724,X'S) 
RIDE C   (  74,X'S) H   ( 743,X'S) H   ( 744,X'S) H   ( 741,X'S) H   ( 742,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) H   ( 752,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) H   ( 762,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) H   ( 772,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) H   ( 782,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) H   ( 792,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) H   ( 802,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) H   ( 822,X'S) H   ( 823,X'S) H   ( 824,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) H   ( 832,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) H   ( 842,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) H   ( 852,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) H   ( 862,X'S) 
RIDE C   (  87,X'S) H   ( 871,X'S) H   ( 872,X'S) 
RIDE C   (  88,X'S) H   ( 881,X'S) H   ( 882,X'S) 
RIDE C   (  90,X'S) H   ( 903,X'S) H   ( 904,X'S) H   ( 901,X'S) H   ( 902,X'S) 
RIDE C   (  91,X'S) H   ( 911,X'S) H   ( 912,X'S) 
RIDE C   (  92,X'S) H   ( 921,X'S) H   ( 922,X'S) 
RIDE C   (  93,X'S) H   ( 931,X'S) H   ( 932,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) H   ( 942,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) H   ( 952,X'S) 
RIDE C   (  96,X'S) H   ( 961,X'S) H   ( 962,X'S) 
RIDE C   (  99,X'S) H   ( 991,X'S) H   ( 992,X'S) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
SAME  C(96)  C(93)  C(91)  C(90) AND 
CONT  C(90)  C(91)  C(93)  C(96) AND 
CONT  C(95)  C(94)  C(92)  C(90) AND 
CONT  C(90)  C(92)  C(94)  C(95) AND 
CONT  C(82)  C(84)  C(86)  C(87) AND 
CONT  C(87)  C(86)  C(84)  C(82) AND 
CONT  C(82)  C(83)  C(85)  C(88) AND 
CONT  C(88)  C(85)  C(83)  C(82) AND 
CONT  C(74)  C(75)  C(77)  C(79) AND 
CONT  C(79)  C(77)  C(75)  C(74) AND 
CONT  C(74)  C(76)  C(78)  C(80) AND 
CONT  C(80)  C(78)  C(76)  C(74) AND 
CONT  C(69)  C(70)  C(71)  C(72) AND 
CONT  C(72)  C(71)  C(70)  C(69) AND 
CONT  C(97)  C(98)  C(99)  C(72) AND 
CONT  C(72)  C(99)  C(98)  C(97) 
DELU 0.01 C(96)  C(93)  C(91)  C(90) AND 
CONT  C(90)  C(91)  C(93)  C(96) AND 
CONT  C(95)  C(94)  C(92)  C(90) AND 
CONT  C(90)  C(92)  C(94)  C(95) AND 
CONT  C(82)  C(84)  C(86)  C(87) AND 
CONT  C(87)  C(86)  C(84)  C(82) AND 
CONT  C(82)  C(83)  C(85)  C(88) AND 
CONT  C(88)  C(85)  C(83)  C(82) AND 
CONT  C(74)  C(75)  C(77)  C(79) AND 
CONT  C(79)  C(77)  C(75)  C(74) AND 
CONT  C(74)  C(76)  C(78)  C(80) AND 
CONT  C(80)  C(78)  C(76)  C(74) AND 
CONT  C(69)  C(70)  C(71)  C(72) AND 
CONT  C(72)  C(71)  C(70)  C(69) AND 
CONT  C(97)  C(98)  C(99)  C(72) AND 
CONT  C(72)  C(99)  C(98)  C(97) 
SIMU 0.01 C(96)  C(93)  C(91)  C(90) AND 
CONT  C(90)  C(91)  C(93)  C(96) AND 
CONT  C(95)  C(94)  C(92)  C(90) AND 
CONT  C(90)  C(92)  C(94)  C(95) AND 
CONT  C(82)  C(84)  C(86)  C(87) AND 
CONT  C(87)  C(86)  C(84)  C(82) AND 
CONT  C(82)  C(83)  C(85)  C(88) AND 
CONT  C(88)  C(85)  C(83)  C(82) AND 
CONT  C(74)  C(75)  C(77)  C(79) AND 
CONT  C(79)  C(77)  C(75)  C(74) AND 
CONT  C(74)  C(76)  C(78)  C(80) AND 
CONT  C(80)  C(78)  C(76)  C(74) AND 
CONT  C(69)  C(70)  C(71)  C(72) AND 
CONT  C(72)  C(71)  C(70)  C(69) AND 
CONT  C(97)  C(98)  C(99)  C(72) AND 
CONT  C(72)  C(99)  C(98)  C(97) 
END                                                                             
;