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_7244438
_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         'C23 H16 Au1.5 Cu N7, Au0.5 C N'
_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
_audit_creation_date             2019-11-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-15 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                97.57(2)
_cell_angle_beta                 104.512(19)
_cell_angle_gamma                102.93(2)
_cell_formula_units_Z            2
_cell_length_a                   9.688(2)
_cell_length_b                   10.331(2)
_cell_length_c                   12.372(3)
_cell_measurement_pressure       992
_cell_measurement_reflns_used    642
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      17.029
_cell_measurement_theta_min      1.735
_cell_volume                     1145.0(5)
_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_pressure         992
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean 10.2890
_diffrn_measured_fraction_theta_full 0.277
_diffrn_measured_fraction_theta_max 0.277
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1623
_diffrn_reflns_av_unetI/netI     0.1256
_diffrn_reflns_Laue_measured_fraction_full 0.277
_diffrn_reflns_Laue_measured_fraction_max 0.277
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1465
_diffrn_reflns_point_group_measured_fraction_full 0.277
_diffrn_reflns_point_group_measured_fraction_max 0.277
_diffrn_reflns_theta_full        17.029
_diffrn_reflns_theta_max         17.029
_diffrn_reflns_theta_min         1.735
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    13.733
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33829
_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    2.535
_exptl_crystal_description       plate
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         370
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.808
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1178P)^2^+34.9550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                333
_reflns_number_total             370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00964h2.cif
_cod_data_source_block           aucup3
_cod_depositor_comments
'Adding full bibliography for 7244437--7244451.cif.'
_cod_original_cell_volume        1145.0(4)
_cod_database_code               7244438
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.313
_shelx_estimated_absorpt_t_min   0.232
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2-N2
 1.14 with sigma of 0.02
 C4-N4
 1.14 with sigma of 0.02
 C3-N3
 1.14 with sigma of 0.02
 C1-N1
 1.14 with sigma of 0.02
 Au1-N3
 3.1 with sigma of 0.02
 Au1-N4
 3.1 with sigma of 0.02
 Au2-N2
 3.1 with sigma of 0.02
 Au3-N1
 3.1 with sigma of 0.02
 C0AA-C9
 1.38 with sigma of 0.02
 C10-C11
 1.38 with sigma of 0.02
 N5-C10
 1.38 with sigma of 0.02
 C11-C12
 1.38 with sigma of 0.02
 N24-Cu1 = N24-C8 = N24-C23
 1.38 with sigma of 0.02
 C8-N24
 1.38 with sigma of 0.02
 C21-C22
 1.38 with sigma of 0.02
 C22-C23
 1.38 with sigma of 0.02
 C15-N7
 1.38 with sigma of 0.02
 C8-C22
 2.75 with sigma of 0.02
 N24-C21
 2.75 with sigma of 0.02
 C20-C23
 2.75 with sigma of 0.02
 C19-C16
 2.75 with sigma of 0.02
 N7-C17
 2.75 with sigma of 0.02
 C15-C18
 2.75 with sigma of 0.02
 C0AA-C5
 2.75 with sigma of 0.02
 C9-C6
 2.75 with sigma of 0.02
 C7-N6
 2.75 with sigma of 0.02
 C10-C13
 2.75 with sigma of 0.02
 C11-C14
 2.75 with sigma of 0.02
 C12-N5
 2.75 with sigma of 0.02
 Au3-C1
 1.98 with sigma of 0.02
 Au1-C4
 1.98 with sigma of 0.02
 Au2-C2
 1.98 with sigma of 0.02
 Au1-C3
 1.98 with sigma of 0.02
 C10-C9
 1.45 with sigma of 0.02
 C19-C8
 1.45 with sigma of 0.02
 N24-C23
 1.375 with sigma of 0.02
 C23-C22
 1.375 with sigma of 0.02
 C22-C21
 1.375 with sigma of 0.02
 C21-C20
 1.375 with sigma of 0.02
 C20-C8
 1.375 with sigma of 0.02
 C19-N7
 1.375 with sigma of 0.02
 N7-C15
 1.375 with sigma of 0.02
 C16-C15
 1.375 with sigma of 0.02
 C17-C16
 1.375 with sigma of 0.02
 C17-C18
 1.375 with sigma of 0.02
 N6-C5
 1.375 with sigma of 0.02
 C5-C6
 1.375 with sigma of 0.02
 C6-C7
 1.375 with sigma of 0.02
 C7-C0AA
 1.375 with sigma of 0.02
 C9-C0AA
 1.375 with sigma of 0.02
 N6-C9
 1.375 with sigma of 0.02
 C10-N5
 1.375 with sigma of 0.02
 N5-C14
 1.375 with sigma of 0.02
 C14-C13
 1.375 with sigma of 0.02
 C13-C12
 1.375 with sigma of 0.02
 C12-C11
 1.375 with sigma of 0.02
 Cu1-N24
 2.04 with sigma of 0.02
 Cu1-N7
 2.04 with sigma of 0.02
 Cu1-N5
 2.04 with sigma of 0.02
 Cu1-N6
 2.04 with sigma of 0.02
 Cu1-N24 \\sim Cu1-N7 \\sim Cu1-N6 \\sim Cu1-N5
 with sigma of 0.02
3. Restrained planarity
 C13, C14, C12, C11, C10, N5, C9, C0AA, C7, C6, C5, N6
 with sigma of 0.1
 N7, C15, C16, C17, C18, C19, C8, N24, C23, C22, C21, C20
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Cu1 \\sim N7 \\sim N24 \\sim N6 \\sim N5: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
5. Others
 Fixed Uiso: N1(0.09906) N2(0.06112) N3(0.03249) N4(0.04984) N5(0.03134)
 N6(0.01871) N7(0.07828) C8(0.0401) C1(0.05) C2(0.05) C3(0.05) C4(0.05)
 C5(0.05) C6(0.05) C7(0.05) C0AA(0.05) C9(0.05) C10(0.05) C11(0.05) C12(0.05)
 C13(0.05) C14(0.05) C15(0.05) C16(0.05) C17(0.05) C18(0.05) C19(0.05)
 C20(0.05) C21(0.05) C22(0.05) C23(0.05) N24(0.05)
 Fixed X: N1(0.675281) N2(0.98438) N3(0.742789) N4(0.55327) N5(0.981629)
 N6(0.7759) N7(0.787189) C8(0.53529) C1(0.80055) C2(1.01221) C3(0.709479)
 C4(0.57804) C5(0.651971) C6(0.66501) C7(0.79958) C0AA(0.922629) C9(0.910439)
 C10(1.0311) C11(1.180161) C12(1.27722) C13(1.21869) C14(1.07152) C15(0.914169)
 C16(0.925261) C17(0.7893) C18(0.65268) C19(0.661441) C20(0.3944) C21(0.29074)
 C22(0.313341) C23(0.4615) N24(0.577089)
 Fixed Y: N1(0.902719) N2(0.78006) N3(0.346649) N4(0.508361) N5(0.31463)
 N6(0.23135) N7(0.061721) C8(0.02044) C1(0.944029) C2(0.681561) C3(0.39624)
 C4(0.50428) C5(0.18383) C6(0.188081) C7(0.24596) C0AA(0.293941) C9(0.289469)
 C10(0.335609) C11(0.397361) C12(0.435989) C13(0.410629) C14(0.350161)
 C15(0.02342) C16(-0.090691) C17(-0.172819) C18(-0.14911) C19(-0.029971) C20(-
 0.048699) C21(0.016669) C22(0.13378) C23(0.191761) N24(0.1345)
 Fixed Z: N1(0.00503) N2(0.44298) N3(0.71285) N4(0.246169) N5(0.909549)
 N6(0.993469) N7(0.744669) C8(0.67899) C1(0.02079) C2(0.46087) C3(0.63723)
 C4(0.341161) C5(1.02772) C6(1.141221) C7(1.221581) C0AA(1.18797) C9(1.074229)
 C10(1.02662) C11(1.076099) C12(1.01485) C13(0.898321) C14(0.84236)
 C15(0.743429) C16(0.67893) C17(0.61281) C18(0.60429) C19(0.67227)
 C20(0.612341) C21(0.631391) C22(0.70916) C23(0.763761) N24(0.764549)
6.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C0AA(H0AA), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23)
;
_shelx_res_checksum              73527
_olex2_submission_special_instructions 'No special instructions were received'