Aurophilicity in action: stepwise formation of dinuclear Au(i) macrocycles with rigid 1,8-dialkynylanthracenes.
Niermeier, Philipp; Wickemeyer, Lucas; Neumann, Beate; Stammler, Hans-Georg; Goett-Zink, Lukas; Kottke, Tilman; Mitzel, Norbert W.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4109–4113; doi:10.1039/c8dt04783a

data_7049169
_publ_section_title
;
 Aurophilicity in action: stepwise formation of dinuclear Au(i)
 macrocycles with rigid 1,8-dialkynylanthracenes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4109
_journal_page_last               4113
_journal_paper_doi               10.1039/c8dt04783a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C78 H58 Au4 P2, C7 H8'
_chemical_formula_sum            'C85 H66 Au4 P2'
_chemical_formula_weight         1937.18
_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_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
_audit_creation_date             2016-04-19
_audit_creation_method
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_audit_update_record
;
2018-11-13 deposited with the CCDC.    2019-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.149(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2534(3)
_cell_length_b                   13.3100(2)
_cell_length_c                   18.9631(4)
_cell_measurement_reflns_used    26595
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.0460
_cell_measurement_theta_min      2.7120
_cell_volume                     3355.23(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9877
_diffrn_measured_fraction_theta_max 0.9668
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -72.00 -24.00   1.00  128.00    --  -17.08 126.00-137.57   48
  2  \w    -75.00 -27.00   1.00  128.00    --  -17.08 131.00 -27.90   48
  3  \w    -50.00  60.00   1.00  128.00    --  -17.08  19.00-120.00  110
  4  \w    -91.00 -39.00   1.00  128.00    --  -17.08 154.00 114.28   52
  5  \w      9.00  86.00   1.00  128.00    --   17.39  57.00   0.00   77
  6  \w    -50.00  38.00   1.00  128.00    --   17.39 -37.00 -30.00   88
  7  \w     62.00  89.00   1.00  128.00    --   17.39  37.00 150.00   27
  8  \w     42.00  90.00   1.00  128.00    --   17.39 178.00   0.00   48
  9  \w    -50.00  43.00   1.00  128.00    --   17.39 -57.00  90.00   93
 10  \w     -8.00  86.00   1.00  128.00    --   17.39  57.00 120.00   94
 11  \w    -12.00  89.00   1.00  128.00    --   17.39  77.00-120.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0525356000
_diffrn_orient_matrix_UB_12      0.0091090000
_diffrn_orient_matrix_UB_13      0.0156403000
_diffrn_orient_matrix_UB_21      0.0043761000
_diffrn_orient_matrix_UB_22      -0.0339891000
_diffrn_orient_matrix_UB_23      0.0298155000
_diffrn_orient_matrix_UB_31      0.0082633000
_diffrn_orient_matrix_UB_32      -0.0400204000
_diffrn_orient_matrix_UB_33      -0.0217872000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            77564
_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         30.080
_diffrn_reflns_theta_min         2.700
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.812
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.021
_refine_diff_density_max         1.917
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         9849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+6.4550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8202
_reflns_number_total             9849
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04783a2.cif
_cod_data_source_block           compound4
_cod_depositor_comments
'Adding full bibliography for 7049167--7049169.cif.'
_cod_original_cell_volume        3355.24(13)
_cod_database_code               7049169
_chemical_oxdiff_formula         'C85 H66 Au4 P2'
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_date_sample_data_collection 2016-04-16
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.714
_oxdiff_exptl_absorpt_empirical_full_min 0.700
_shelx_hkl_checksum              60977
_shelx_res_checksum              12088
_shelxl_version_number           2014-3