Gold(iii) compounds containing a chelating, dicarbanionic ligand derived from 4,4'-di-tert-butylbiphenyl.
David, B.; Monkowius, U.; Rust, J.; Lehmann, C. W.; Hyzak, L.; Mohr, F.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 11059–11066; doi:10.1039/c4dt00778f

data_7031070
_publ_section_title
;
 Gold(iii) compounds containing a chelating, dicarbanionic ligand derived
 from 4,4'-di-tert-butylbiphenyl.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11059
_journal_page_last               11066
_journal_paper_doi               10.1039/c4dt00778f
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'see paper'
_chemical_formula_moiety         'C20 H24 Au Cl2, C6 H15 N'
_chemical_formula_sum            'C26 H40 Au Cl2 N'
_chemical_formula_weight         634.45
_space_group_crystal_system      monoclinic
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                BDB021
_audit_creation_date             2012-06-27
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.803(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4833(19)
_cell_length_b                   10.1290(8)
_cell_length_c                   12.6492(10)
_cell_measurement_reflns_used    52796
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.099
_cell_measurement_theta_min      2.6224
_cell_volume                     2635.0(4)
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'
_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33289
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.622
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.799
_exptl_absorpt_correction_T_max  0.83624
_exptl_absorpt_correction_T_min  0.51428
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.355
_refine_diff_density_min         -7.868
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.403
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         6039
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.400
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+97.4144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.1871
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5471
_reflns_number_total             6039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt00778f1.cif
_cod_data_source_block           7860sadabs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
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 7031068--7031072.cif.
;
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7031070
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1B-C25B \\sim N1B-C22A \\sim N1B-C23A
 with sigma of 0.02
 C24A-C23A \\sim C25B-C25A \\sim C22B-C22A
 with sigma of 0.02
 N1A-C21A \\sim N1A-C23A \\sim N1A-C25A
 with sigma of 0.02
 C21A-C22A \\sim C24B-C23A \\sim C26A-C25A
 with sigma of 0.02
 C14A-C13 \\sim C16B-C13 \\sim C15B-C13 \\sim C19A-C17A \\sim C20B-C17A \\sim
C18A-C17B \\sim C18B-
 C17A \\sim C19B-C17B \\sim C20A-C17B
 with sigma of 0.02
3. Others
 Sof(C17B)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C20A)=Sof(H20D)=
 Sof(H20E)=Sof(H20F)=Sof(C19B)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(C17A)=Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C20B)=Sof(H20A)=
 Sof(H20B)=Sof(H20C)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
 Sof(C16B)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C15B)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(2)
 Sof(C14B)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C18)=Sof(H18G)=Sof(H18H)=Sof(H18I)=FVAR(2)
 Fixed Sof: H25D(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C26A(0.5) H26A(0.5)
 H26B(0.5) H26C(0.5) H22B(0.5) H22C(0.5) H22D(0.5) H22A(0.5) C24A(0.5)
 H24A(0.5) H24B(0.5) H24C(0.5) C21A(0.5) H21A(0.5) H21B(0.5) C25B(0.5)
 H25E(0.5) H25F(0.5) N1A(0.5) H1A(0.5) N1B(0.5) H1B(0.5) C24B(0.5) H24D(0.5)
 H24E(0.5) H24F(0.5) C22B(0.5) H22E(0.5) H22F(0.5) H22G(0.5) H23A(0.5)
 H23B(0.5) H23C(0.5) H23D(0.5)
4.a Ternary CH refined with riding coordinates:
 N1A(H1A), N1B(H1B)
4.b Secondary CH2 refined with riding coordinates:
 C21A(H21A,H21B), C25B(H25E,H25F), C23A(H23A,H23B), C23A(H23C,H23D)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C4(H4), C11(H11), C8(H8), C9(H9), C25A(H25D), C22A(H22A)
4.d Idealised Me refined as rotating group:
 C18B(H18A,H18B,H18C), C20B(H20A,H20B,H20C), C14B(H14A,H14B,H14C), C16B(H16A,
 H16B,H16C), C15B(H15A,H15B,H15C), C18A(H18D,H18E,H18F), C20A(H20D,H20E,H20F),
 C19A(H19A,H19B,H19C), C19B(H19D,H19E,H19F), C16A(H16D,H16E,H16F), C14A(H14D,
 H14E,H14F), C18(H18G,H18H,H18I), C25A(H25A,H25B,H25C), C26A(H26A,H26B,H26C),
 C22A(H22B,H22C,H22D), C24A(H24A,H24B,H24C), C24B(H24D,H24E,H24F), C22B(H22E,
 H22F,H22G)
;
_shelx_res_checksum              67026
_shelxl_version_number           2014-3