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_7244437
_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         'C24 H16 Au2 Cu N8'
_chemical_formula_sum            'C24 H16 Au2 Cu N8'
_chemical_formula_weight         873.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     heavy
_audit_creation_date             2021-10-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-09 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                98.816(2)
_cell_angle_beta                 106.224(2)
_cell_angle_gamma                101.3440(19)
_cell_formula_units_Z            2
_cell_length_a                   9.9844(3)
_cell_length_b                   11.0973(2)
_cell_length_c                   12.3341(3)
_cell_measurement_reflns_used    10228
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      29.2700
_cell_measurement_theta_min      3.8780
_cell_volume                     1254.70(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2890
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_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    -43.00  51.00   1.00   45.00    --   18.66 -70.00 172.03   94
  2  \w    -12.00  94.00   1.00   45.00    --   18.66  70.00  28.81  106
  3  \w    -53.00  50.00   1.00   45.00    --   18.66 -65.00  -0.25  103
  4  \w    -56.00  50.00   1.00   45.00    --   18.66 -66.00 -86.70  106
  5  \w     -1.00  89.00   1.00   45.00    --   18.66  66.00-133.18   90
  6  \w     -2.00  66.00   1.00   45.00    --   18.66  37.00   0.00   68
  7  \w     11.00  91.00   1.00   45.00    --   18.66  66.00 124.27   80
  8  \w    -48.00  45.00   1.00   45.00    --  -18.73  57.00  90.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0240114000
_diffrn_orient_matrix_UB_12      0.0138899000
_diffrn_orient_matrix_UB_13      0.0483493000
_diffrn_orient_matrix_UB_21      -0.0650970000
_diffrn_orient_matrix_UB_22      0.0071389000
_diffrn_orient_matrix_UB_23      -0.0370744000
_diffrn_orient_matrix_UB_31      -0.0321326000
_diffrn_orient_matrix_UB_32      -0.0649958000
_diffrn_orient_matrix_UB_33      -0.0077091000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0305
_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            25989
_diffrn_reflns_theta_full        30.0335
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.26
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    12.533
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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    2.3131
_exptl_crystal_description       prism
_exptl_crystal_F_000             800.1593
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.5715
_refine_diff_density_min         -0.7961
_refine_diff_density_rms         0.1640
_refine_ls_d_res_high            0.7100
_refine_ls_d_res_low             6.2461
_refine_ls_goodness_of_fit_ref   1.0278
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     319
_refine_ls_number_reflns         7313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0278
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0277P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0658
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5587
_reflns_number_total             7313
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ce00964h2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 7244437--7244451.cif.'
_cod_original_cell_volume        1254.69(6)
_cod_database_code               7244437
_chemical_oxdiff_formula         'C11 H10 N O'
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C24(H24), C23(H23), C22(H22), C21(H21),
 C15(H15), C16(H16), C17(H17), C18(H18), C14(H14), C13(H13), C12(H12), C11(H11)
;
_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 5.258
_oxdiff_exptl_absorpt_empirical_full_min 0.669