Stretch Out or Fold Back? Conformations of Dinuclear Gold(I) N-Heterocyclic Carbene Macrocycles.
Kobialka, Stefanie; Müller-Tautges, Christina; Schmidt, Melanie T. S.; Schnakenburg, Gregor; Hollóczki, Oldamur; Kirchner, Barbara; Engeser, Marianne; Inorganic chemistry 54 (2015) 6100–6111; doi:10.1021/ic502751s

data_4343353
_publ_section_title
;
 Stretch Out or Fold Back? Conformations of Dinuclear Gold(I)
 N-Heterocyclic Carbene Macrocycles.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6100
_journal_page_last               6111
_journal_paper_doi               10.1021/ic502751s
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C32 H52 Au2 N8, 2(Br)'
_chemical_formula_sum            'C32 H52 Au2 Br2 N8'
_chemical_formula_weight         1102.57
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.343(3)
_cell_angle_beta                 75.524(3)
_cell_angle_gamma                71.486(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4795(8)
_cell_length_b                   10.1252(9)
_cell_length_c                   11.5109(9)
_cell_measurement_reflns_used    7401
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.10
_cell_measurement_theta_min      2.30
_cell_volume                     936.15(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'fine slicing \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6681
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    9.994
_exptl_absorpt_correction_T_max  0.4061
_exptl_absorpt_correction_T_min  0.0964
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs 2009/2, Bruker AXS, 2009'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.071
_refine_diff_density_min         -2.605
_refine_diff_density_rms         0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3139
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.000
_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^+34.1712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                2788
_reflns_number_total             3139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502751s_si_002.cif
_cod_data_source_block           12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343349--4343359.cif.
;
_cod_database_code               4343353
_shelx_f_squared_multiplier      1.000