Crystal engineering of aurophilic supramolecular architectures and coordination polymers based on butterfly-like copper–dicyanoaurate complexes: vapochromism, P–T behaviour and multi-metallic cocrystal formation
Priola, Emanuele; Curetti, Nadia; Marabello, Domenica; Andreo, Jacopo; Giordana, Alessia; Andreo, Luca; Benna, Piera; Freire, Paulo Tarso Cavalcante; Benzi, Paola; Operti, Lorenza; Diana, Eliano; CrystEngComm 24 (2022) 2336–2348; doi:10.1039/D1CE00964H

data_7244444
_publ_section_title
;
 Crystal engineering of aurophilic supramolecular architectures and
 coordination polymers based on butterfly-like copper--dicyanoaurate
 complexes: vapochromism, P--T behaviour and multi-metallic cocrystal
 formation
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2336
_journal_page_last               2348
_journal_paper_doi               10.1039/D1CE00964H
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C22 H16 Au Cu N6, C2 Au N2'
_chemical_formula_sum            'C24 H16 Au2 Cu N8'
_chemical_formula_weight         873.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-10-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-08 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                98.799(3)
_cell_angle_beta                 106.251(3)
_cell_angle_gamma                101.677(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9689(3)
_cell_length_b                   11.1085(4)
_cell_length_c                   12.3564(4)
_cell_measurement_reflns_used    12103
_cell_measurement_temperature    343(5)
_cell_measurement_theta_max      43.7790
_cell_measurement_theta_min      3.8440
_cell_volume                     1254.10(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      343(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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    -22.00  24.00   1.00   10.00    --    0.31 -57.00-180.00   46
  2  \w    -32.00  -4.00   1.00   10.00    --  -47.46  70.00 114.59   28
  3  \w    -52.00 -20.00   1.00   10.00    --  -47.46 -57.00 -90.00   32
  4  \w    -12.00  14.00   1.00   10.00    --  -47.46  69.00 136.18   26
  5  \w    -78.00   9.00   1.00   10.00    --  -47.46  70.00  63.50   87
  6  \w    -76.00 -26.00   1.00   10.00    --  -47.46  70.00  13.36   50
  7  \w   -117.00 -77.00   1.00   10.00    --  -47.46 -64.00 130.05   40
  8  \w    -74.00 -36.00   1.00   10.00    --  -47.46  70.00 -27.32   38
  9  \w     -2.00  24.00   1.00   10.00    --  -47.46  70.00 -27.32   26
 10  \w    -76.00 -25.00   1.00   10.00    --  -47.46  69.00 172.97   51
 11  \w   -119.00 -80.00   1.00   10.00    --  -47.46 -59.00-178.28   39
 12  \w    -77.00 -20.00   1.00   10.00    --  -47.46 -59.00-178.28   57
 13  \w   -121.00 -96.00   1.00   10.00    --  -47.46 -28.00 167.41   25
 14  \w    -80.00 -31.00   1.00   10.00    --  -47.46 -28.00 167.41   49
 15  \w    -74.00 -29.00   1.00   10.00    --  -47.46  69.00 136.18   45
 16  \w    -14.00  12.00   1.00   10.00    --  -47.46  70.00  13.36   26
 17  \w    -82.00 -56.00   1.00   10.00    --  -47.46 -61.00 -48.66   26
 18  \w    -44.00 -18.00   1.00   10.00    --  -47.46 -61.00 -48.66   26
 19  \w    -95.00 -69.00   1.00   10.00    --  -47.46 -57.00  30.00   26
 20  \w    -46.00 -19.00   1.00   10.00    --  -47.46 -57.00  30.00   27
 21  \w    -77.00 -18.00   1.00   10.00    --  -47.46 -63.00  -5.44   59
 22  \w   -113.00 -87.00   1.00   10.00    --  -47.46 -65.00 122.00   26
 23  \w    -63.00 -21.00   1.00   10.00    --  -47.46 -65.00 122.00   42
 24  \w   -111.00 -71.00   1.00   10.00    --  -47.46 -38.00  57.16   40
 25  \w    -67.00 -23.00   1.00   10.00    --  -47.46 -38.00  57.16   44
 26  \w   -105.00 -79.00   1.00   10.00    --  -47.46 -57.00 150.00   26
 27  \w    -44.00 -19.00   1.00   10.00    --  -47.46 -57.00 150.00   25
 28  \w    -75.00 -26.00   1.00   10.00    --  -47.46  54.00-127.68   49
 29  \w     -5.00  22.00   1.00   10.00    --  -47.46  54.00-127.68   27
 30  \w   -110.00 -70.00   1.00   10.00    --  -47.46 -57.00 -90.00   40
 31  \w    -78.00 -53.00   1.00   10.00    --  -47.46  70.00 114.59   25
 32  \w    -60.00 -18.00   1.00   10.00    --  -47.46 -62.00-129.09   42
 33  \w    -51.00 -18.00   1.00   10.00    --  -47.46 -64.00 130.05   33
 34  \w    -72.00 -38.00   1.00   10.00    --  -47.46  37.00-150.00   34
 35  \w    -31.00  27.00   1.00   10.00    --  -47.46  37.00-150.00   58
 36  \w   -114.00 -28.00   1.00   10.00    --  -47.46 -37.00 -60.00   86
 37  \w   -120.00 -90.00   1.00   10.00    --  -47.46 -57.00  60.00   30
 38  \w    -72.00 -23.00   1.00   10.00    --  -47.46 -57.00  60.00   49
 39  \w    -86.00 -18.00   1.00   10.00    --  -47.46  19.00 120.00   68
 40  \w    -14.00  33.00   1.00   10.00    --  -47.46  19.00 120.00   47
 41  \w    -47.00 -21.00   1.00   10.00    --  -47.46 -19.00 -60.00   26
 42  \w    -69.00 -43.00   1.00   10.00    --  -47.46  57.00 -30.00   26
 43  \w    -37.00  15.00   1.00   10.00    --  -47.46  57.00 -30.00   52
 44  \w    -75.00 -41.00   1.00   10.00    --  -47.46  68.00-103.85   34
 45  \w    -20.00  24.00   1.00   10.00    --  -47.46  68.00-103.85   44
 46  \w    -56.00 -29.00   1.00   10.00    --  -47.46  37.00 -30.00   27
 47  \w    -17.00  14.00   1.00   10.00    --  -47.46  37.00 -30.00   31
 48  \w    -77.00 -44.00   1.00   10.00    --  -47.46  70.00-142.72   33
 49  \w    -11.00  23.00   1.00   10.00    --  -47.46  70.00-142.72   34
 50  \w   -116.00 -91.00   1.00   10.00    --  -47.46 -19.00-180.00   25
 51  \w    -40.00 -14.00   1.00   10.00    --  -47.46 -19.00-180.00   26
 52  \w   -122.00 -71.00   1.00   10.00    --  -47.46 -19.00 -60.00   51
 53  \w     43.00  79.00   1.00   10.00    --   48.09 -70.00 138.35   36
 54  \w     37.00  79.00   1.00   10.00    --   48.09 -70.00-171.31   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0439724000
_diffrn_orient_matrix_UB_12      0.0109742000
_diffrn_orient_matrix_UB_13      -0.0516443000
_diffrn_orient_matrix_UB_21      0.0447538000
_diffrn_orient_matrix_UB_22      -0.0212167000
_diffrn_orient_matrix_UB_23      -0.0302370000
_diffrn_orient_matrix_UB_31      -0.0441513000
_diffrn_orient_matrix_UB_32      -0.0624738000
_diffrn_orient_matrix_UB_33      -0.0134432000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            69157
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         3.505
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    12.538
_exptl_absorpt_correction_T_max  0.02616
_exptl_absorpt_correction_T_min  0.01315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.314
_exptl_crystal_description       prism
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.00259(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         7640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0248P)^2^+0.7268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5505
_reflns_number_total             7640
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00964h2.cif
_cod_data_source_block           jacopo243
_cod_depositor_comments
'Adding full bibliography for 7244437--7244451.cif.'
_cod_original_cell_volume        1254.11(8)
_cod_database_code               7244444
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_shelx_estimated_absorpt_t_max   0.143
_shelx_estimated_absorpt_t_min   0.106
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C21(H21), C24(H24), C18(H18), C14(H14), C22(H22), C6(H6), C16(H16),
 C8(H8), C11(H11), C17(H17), C12(H12), C7(H7), C23(H23), C13(H13), C5(H5)
;
_shelx_res_checksum              24633
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.019
_oxdiff_exptl_absorpt_empirical_full_min 0.702