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_7046317
_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_moiety         'C62 H71.00 Au1 B1 Cl1 F15 Li1 N2 O4'
_chemical_formula_sum            'C62 H71 Au B Cl F15 Li N2 O4'
_chemical_formula_weight         1443.40
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2016-10-13
_audit_creation_method           CRYSTALS_ver_14.43
_audit_update_record
;
2018-04-19 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.5374(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3694(2)
_cell_length_b                   18.5119(4)
_cell_length_c                   36.3773(7)
_cell_measurement_reflns_used    15502
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      3
_cell_volume                     6976.0(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.986
_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  0.033
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14408
_diffrn_reflns_theta_full        74.019
_diffrn_reflns_theta_max         76.308
_diffrn_reflns_theta_min         3.408
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.037
_exptl_absorpt_correction_T_max  0.37
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
;
_refine_diff_density_max         1.66
_refine_diff_density_min         -1.82
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         14351
_refine_ls_number_restraints     880
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.0048674
_refine_ls_shift/su_mean         0.0001342
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ +20.74P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1536
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1535
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              45
_reflns_limit_l_min              0
_reflns_number_gt                12408
_reflns_number_total             14408
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.81
_oxford_diffrn_Wilson_scale      0.86
_oxford_refine_ls_r_factor_ref   0.0668
_oxford_refine_ls_scale          1.519(6)
_oxford_reflns_number_all        14354
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 147rjmek16
_cod_data_source_file            c8dt01661e2.cif
_cod_data_source_block           'global_CCDC1'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7046314--7046326.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C62 H71.00 Au1 B1 Cl1 F15 Li1 N2 O4'
_cod_database_code               7046317
_iucr_refine_instructions_details_constraints
;
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  83,X'S) H   (  82,X'S) 
RIDE C   (   9,X'S) H   (  92,X'S) H   (  91,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   ( 153,X'S) H   ( 152,X'S) 
RIDE C   (  16,X'S) H   ( 162,X'S) H   ( 161,X'S) H   ( 163,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   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 272,X'S) H   ( 273,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 283,X'S) H   ( 282,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) H   ( 303,X'S) 
RIDE C   (  31,X'S) H   ( 312,X'S) H   ( 313,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,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) 
RIDE C   (  73,X'S) H   ( 731,X'S) H   ( 732,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) H   ( 742,X'S) 
RIDE C   (  75,X'S) H   ( 752,X'S) H   ( 751,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) H   ( 762,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   (  81,X'S) H   ( 811,X'S) H   ( 812,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) H   ( 822,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   (  89,X'S) H   ( 891,X'S) H   ( 892,X'S) 
RIDE C   (  90,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) 
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   ( 962,X'S) H   ( 961,X'S) 
RIDE C   (  99,X'S) H   ( 991,X'S) H   ( 992,X'S) 
RIDE C   ( 100,X'S) H   (1001,X'S) H   (1002,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) H   (1012,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) H   (1022,X'S) 
RIDE C   ( 103,X'S) H   (1031,X'S) H   (1032,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) H   (1042,X'S) 
RIDE C   ( 105,X'S) H   (1052,X'S) H   (1051,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) H   (1062,X'S) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
SAME  LI(107) O(88)  C(89)  C(91)  C(93)  C(96)  O(88)  LI(107) AND 
CONT  LI(107) O(88)  C(96)  C(93)  C(91)  C(89)  O(88)  LI(107) AND 
CONT  LI(107) O(67)  C(76)  C(74)  C(72)  C(69)  O(67)  LI(107) AND 
CONT  LI(107) O(67)  C(69)  C(72)  C(74)  C(76)  O(67)  LI(107) AND 
CONT  LI(107) O(77)  C(85)  C(84)  C(81)  C(80)  O(77)  LI(107) AND 
CONT  LI(107) O(77)  C(80)  C(81)  C(84)  C(85)  O(77)  LI(107) AND 
CONT  LI(107) O(98)  C(99)  C(101)  C(103)  C(105)  O(98)  LI(107) AND 
CONT  LI(107) O(98)  C(105)  C(103)  C(101)  C(99)  O(98)  LI(107) AND 
CONT  LI(107) O(97)  C(106)  C(104)  C(102)  C(100)  O(97)  LI(107) AND 
CONT  LI(107) O(97)  C(100)  C(102)  C(104)  C(106)  O(97)  LI(107) AND 
CONT  LI(107) O(68)  C(70)  C(71)  C(73)  C(75)  O(68)  LI(107) AND 
CONT  LI(107) O(68)  C(75)  C(73)  C(71)  C(70)  O(68)  LI(107) AND 
CONT  LI(107) O(87)  C(90)  C(92)  C(94)  C(95)  O(87)  LI(107) AND 
CONT  LI(107) O(87)  C(95)  C(94)  C(92)  C(90)  O(87)  LI(107) AND 
CONT  LI(107) O(78)  C(79)  C(82)  C(83)  C(86)  O(78)  LI(107) AND 
CONT  LI(107) O(78)  C(86)  C(83)  C(82)  C(79)  O(78) LI(107) 
SIMU 0.01 LI(107) O(88)  C(89)  C(91)  C(93)  C(96)  O(88)  LI(107) AND 
CONT  LI(107) O(88)  C(96)  C(93)  C(91)  C(89)  O(88)  LI(107) AND 
CONT  LI(107) O(67)  C(76)  C(74)  C(72)  C(69)  O(67)  LI(107) AND 
CONT  LI(107) O(67)  C(69)  C(72)  C(74)  C(76)  O(67)  LI(107) AND 
CONT  LI(107) O(77)  C(85)  C(84)  C(81)  C(80)  O(77)  LI(107) AND 
CONT  LI(107) O(77)  C(80)  C(81)  C(84)  C(85)  O(77)  LI(107) AND 
CONT  LI(107) O(98)  C(99)  C(101)  C(103)  C(105)  O(98)  LI(107) AND 
CONT  LI(107) O(98)  C(105)  C(103)  C(101)  C(99)  O(98)  LI(107) AND 
CONT  LI(107) O(97)  C(106)  C(104)  C(102)  C(100)  O(97)  LI(107) AND 
CONT  LI(107) O(97)  C(100)  C(102)  C(104)  C(106)  O(97)  LI(107) AND 
CONT  LI(107) O(68)  C(70)  C(71)  C(73)  C(75)  O(68)  LI(107) AND 
CONT  LI(107) O(68)  C(75)  C(73)  C(71)  C(70)  O(68)  LI(107) AND 
CONT  LI(107) O(87)  C(90)  C(92)  C(94)  C(95)  O(87)  LI(107) AND 
CONT  LI(107) O(87)  C(95)  C(94)  C(92)  C(90)  O(87)  LI(107) AND 
CONT  LI(107) O(78)  C(79)  C(82)  C(83)  C(86)  O(78)  LI(107) AND 
CONT  LI(107) O(78)  C(86)  C(83)  C(82)  C(79)  O(78) LI(107) 
DELU 0.01 LI(107) O(88)  C(89)  C(91)  C(93)  C(96)  O(88)  LI(107) AND 
CONT  LI(107) O(88)  C(96)  C(93)  C(91)  C(89)  O(88)  LI(107) AND 
CONT  LI(107) O(67)  C(76)  C(74)  C(72)  C(69)  O(67)  LI(107) AND 
CONT  LI(107) O(67)  C(69)  C(72)  C(74)  C(76)  O(67)  LI(107) AND 
CONT  LI(107) O(77)  C(85)  C(84)  C(81)  C(80)  O(77)  LI(107) AND 
CONT  LI(107) O(77)  C(80)  C(81)  C(84)  C(85)  O(77)  LI(107) AND 
CONT  LI(107) O(98)  C(99)  C(101)  C(103)  C(105)  O(98)  LI(107) AND 
CONT  LI(107) O(98)  C(105)  C(103)  C(101)  C(99)  O(98)  LI(107) AND 
CONT  LI(107) O(97)  C(106)  C(104)  C(102)  C(100)  O(97)  LI(107) AND 
CONT  LI(107) O(97)  C(100)  C(102)  C(104)  C(106)  O(97)  LI(107) AND 
CONT  LI(107) O(68)  C(70)  C(71)  C(73)  C(75)  O(68)  LI(107) AND 
CONT  LI(107) O(68)  C(75)  C(73)  C(71)  C(70)  O(68)  LI(107) AND 
CONT  LI(107) O(87)  C(90)  C(92)  C(94)  C(95)  O(87)  LI(107) AND 
CONT  LI(107) O(87)  C(95)  C(94)  C(92)  C(90)  O(87)  LI(107) AND 
CONT  LI(107) O(78)  C(79)  C(82)  C(83)  C(86)  O(78)  LI(107) AND 
CONT  LI(107) O(78)  C(86)  C(83)  C(82)  C(79)  O(78) LI(107) 
END                                                                             
;