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_7031072
_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        trichlormethane
_chemical_formula_moiety         'C33 H41 Au N2 O Se '
_chemical_formula_sum            'C33 H41 Au N2 O Se'
_chemical_formula_weight         757.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                BDB020
_audit_creation_date             2012-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.485(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.158(6)
_cell_length_b                   17.873(8)
_cell_length_c                   28.687(13)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.5821
_cell_measurement_theta_min      2.3889
_cell_volume                     6205(5)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'PROTEUM2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            121064
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.76
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.942
_exptl_absorpt_correction_T_max  0.85242
_exptl_absorpt_correction_T_min  0.37426
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       needle
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.976
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         14230
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+37.5746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                11266
_reflns_number_total             14230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00778f1.cif
_cod_data_source_block           10
_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 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7031072
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C54A-C53B \\sim C55A-C53B \\sim C56A-C53B
 with sigma of 0.02
 C54B-C53A \\sim C55B-C53A \\sim C56B-C53A
 with sigma of 0.02
 C18A-C17A \\sim C20A-C17A \\sim C19A-C17A
 with sigma of 0.02
 C19B-C17B \\sim C20B-C17B \\sim C18B-C17B
 with sigma of 0.02
3. Others
 Fixed Sof: C13B(0.5) C14A(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C14B(0.5)
 H14D(0.5) H14E(0.5) H14F(0.5) C15A(0.5) H15A(0.5) H15B(0.5) H15C(0.5)
 C15B(0.5) H15D(0.5) H15E(0.5) H15F(0.5) C16A(0.5) H16A(0.5) H16B(0.5)
 H16C(0.5) C16B(0.5) H16D(0.5) H16E(0.5) H16F(0.5) C17B(0.6) C18A(0.4)
 H18A(0.4) H18B(0.4) H18C(0.4) C18B(0.6) H18D(0.6) H18E(0.6) H18F(0.6)
 C19A(0.4) H19A(0.4) H19B(0.4) H19C(0.4) C19B(0.6) H19D(0.6) H19E(0.6)
 H19F(0.6) C20A(0.4) H20A(0.4) H20B(0.4) H20C(0.4) C20B(0.6) H20D(0.6)
 H20E(0.6) H20F(0.6) C53B(0.5) C54A(0.3) H54A(0.3) H54B(0.3) H54C(0.3)
 C54B(0.7) H54D(0.7) H54E(0.7) H54F(0.7) C55A(0.5) H55A(0.5) H55B(0.5)
 H55C(0.5) C55B(0.5) H55D(0.5) H55E(0.5) H55F(0.5) C56A(0.3) H56A(0.3)
 H56B(0.3) H56C(0.3) C56B(0.7) H56D(0.7) H56E(0.7) H56F(0.7) C53A(0.5)
 C17A(0.4) C13A(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C32(H32A,H32B), C70(H70A,H70B), C72(H72A,H72B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C23(H23), C24(H24),
 C26(H26), C27(H27), C42(H42), C44(H44), C45(H45), C48(H48), C49(H49), C51(H51),
  C63(H63), C64(H64), C66(H66), C67(H67)
4.c Idealised Me refined as rotating group:
 C14A(H14A,H14B,H14C), C14B(H14D,H14E,H14F), C15A(H15A,H15B,H15C), C15B(H15D,
 H15E,H15F), C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C18A(H18A,H18B,H18C),
 C18B(H18D,H18E,H18F), C19A(H19A,H19B,H19C), C19B(H19D,H19E,H19F), C20A(H20A,
 H20B,H20C), C20B(H20D,H20E,H20F), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C),
 C33(H33A,H33B,H33C), C54A(H54A,H54B,H54C), C54B(H54D,H54E,H54F), C55A(H55A,
 H55B,H55C), C55B(H55D,H55E,H55F), C56A(H56A,H56B,H56C), C56B(H56D,H56E,H56F),
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,
 H68C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C)
;