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_4343357
_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         'C28 H44 Au2 N8, 2(F6 P)'
_chemical_formula_sum            'C28 H44 Au2 F12 N8 P2'
_chemical_formula_weight         1176.58
_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                65.56(5)
_cell_angle_beta                 85.99(5)
_cell_angle_gamma                68.14(5)
_cell_formula_units_Z            1
_cell_length_a                   9.946(5)
_cell_length_b                   10.113(8)
_cell_length_c                   11.269(9)
_cell_measurement_reflns_used    92
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      4.43
_cell_volume                     953.0(13)
_computing_cell_refinement       'STOE X-AREA, STOE&CIE, 2011'
_computing_data_collection       'STOE X-AREA, STOE&CIE, 2011'
_computing_data_reduction        'STOE X-RED, STOE&CIE, 2011'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      ' 217 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9602
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         3.13
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    7.864
_exptl_absorpt_correction_T_max  0.5379
_exptl_absorpt_correction_T_min  0.3850
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XRed, STOE & CIE, 2011'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.080
_refine_diff_density_min         -4.610
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4546
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0991P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                4098
_reflns_number_total             4546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502751s_si_002.cif
_cod_data_source_block           16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Integration' changed to
'integration' 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_original_cell_volume        953.0(12)
_cod_database_code               4343357