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_7244441
_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                98.765(19)
_cell_angle_beta                 105.877(17)
_cell_angle_gamma                101.38(2)
_cell_formula_units_Z            2
_cell_length_a                   9.916(2)
_cell_length_b                   10.950(3)
_cell_length_c                   12.278(2)
_cell_measurement_pressure       100
_cell_measurement_reflns_used    672
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      16.068
_cell_measurement_theta_min      3.288
_cell_volume                     1226.6(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)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean 10.2890
_diffrn_measured_fraction_theta_full 0.319
_diffrn_measured_fraction_theta_max 0.319
_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  0.1521
_diffrn_reflns_av_unetI/netI     0.1135
_diffrn_reflns_Laue_measured_fraction_full 0.319
_diffrn_reflns_Laue_measured_fraction_max 0.319
_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       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1623
_diffrn_reflns_point_group_measured_fraction_full 0.319
_diffrn_reflns_point_group_measured_fraction_max 0.319
_diffrn_reflns_theta_full        16.068
_diffrn_reflns_theta_max         16.068
_diffrn_reflns_theta_min         3.288
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    12.871
_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    2.366
_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         0.585
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         390
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0874
_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^)+(0.1067P)^2^+28.7549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                348
_reflns_number_total             390
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00964h2.cif
_cod_data_source_block           aucup4
_cod_depositor_comments
'Adding full bibliography for 7244437--7244451.cif.'
_cod_database_code               7244441
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.333
_shelx_estimated_absorpt_t_min   0.249
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C3-N3
 1.14 with sigma of 0.02
 C4-N4
 1.14 with sigma of 0.02
 C2-N2
 1.14 with sigma of 0.02
 C1-N1
 1.14 with sigma of 0.02
 Au1-C3
 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
 Au3-C1
 1.98 with sigma of 0.02
 Au1-N4
 3.1 with sigma of 0.02
 Au1-N3
 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
 N6-C9
 1.39 with sigma of 0.02
 C9-C8
 1.39 with sigma of 0.02
 C8-C7
 1.39 with sigma of 0.02
 C7-C6
 1.39 with sigma of 0.02
 C6-C5
 1.39 with sigma of 0.02
 C5-N6
 1.39 with sigma of 0.02
 C10-C11
 1.39 with sigma of 0.02
 C11-C12
 1.39 with sigma of 0.02
 C12-C13
 1.39 with sigma of 0.02
 C14-C13
 1.39 with sigma of 0.02
 N5-C14
 1.39 with sigma of 0.02
 N8-C20
 1.39 with sigma of 0.02
 N8-C24
 1.39 with sigma of 0.02
 C24-C23
 1.39 with sigma of 0.02
 C23-C22
 1.39 with sigma of 0.02
 C22-C21
 1.39 with sigma of 0.02
 C19-C18
 1.39 with sigma of 0.02
 C18-C17
 1.39 with sigma of 0.02
 C17-C16
 1.39 with sigma of 0.02
 C16-C15
 1.39 with sigma of 0.02
 N7-C15
 1.39 with sigma of 0.02
 C9-C6
 2.75 with sigma of 0.02
 C5-C8
 2.75 with sigma of 0.02
 N6-C7
 2.75 with sigma of 0.02
 C10-C13
 2.75 with sigma of 0.02
 N5-C12
 2.75 with sigma of 0.02
 C14-C11
 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
 C9-C10
 1.32 with sigma of 0.02
3. Restrained planarity
 C13, C12, C11, C10, N5, C14
 with sigma of 0.1
 C9, C8, C7, C6, C5, N6
 with sigma of 0.1
 N8, C24, C23, C22, C21, C20, C19, N7, C15, C16, C17, C18
 with sigma of 0.1
 C13, C12, C11, C10, N5, C14, C9, C8, C7, C6, C5, N6
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C3 \\sim N3 \\sim Cu1 \\sim Au1: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
N4 \\sim C4 \\sim Au1: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
N2 \\sim C2 \\sim Au2: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
5. Others
 Fixed Uiso: N1(0.02492) N2(0.02295) N3(0.02987) N4(0.04611) N5(0.04232)
 N6(0.06131) N7(0.05743) N8(0.06869) C1(0.05) C2(0.05) C3(0.05) C4(0.05)
 C5(0.05) C6(0.05) C7(0.05) C8(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) C24(0.05)
 Fixed X: N1(0.688241) N2(0.992709) N3(0.72847) N4(0.55501) N5(0.956349)
 N6(0.75408) N7(0.754029) N8(0.553821) C1(0.7988) C2(0.973249) C3(0.71688)
 C4(0.6099) C5(0.621962) C6(0.65065) C7(0.776689) C8(0.888861) C9(0.895201)
 C10(1.00365) C11(1.146409) C12(1.24597) C13(1.20856) C14(1.06093)
 C15(0.884049) C16(0.90566) C17(0.776179) C18(0.636809) C19(0.636849)
 C20(0.51223) C21(0.37306) C22(0.26095) C23(0.30593) C24(0.44428)
 Fixed Y: N1(0.94888) N2(0.76906) N3(0.34256) N4(0.523951) N5(0.30786)
 N6(0.263181) N7(0.065681) N8(0.1421) C1(0.95566) C2(0.666381) C3(0.392341)
 C4(0.51228) C5(0.22631) C6(0.25148) C7(0.30088) C8(0.32699) C9(0.31361)
 C10(0.33594) C11(0.386889) C12(0.406819) C13(0.37984) C14(0.33144) C15(0.0349)
 C16(-0.07787) C17(-0.16784) C18(-0.15501) C19(-0.03417) C20(0.01696) C21(-
 0.057331) C22(-0.00177) C23(0.121821) C24(0.19987)
 Fixed Z: N1(0.017429) N2(0.45348) N3(0.70504) N4(0.245029) N5(0.904799)
 N6(0.98726) N7(0.72408) N8(0.73362) C1(0.00495) C2(0.46556) C3(0.629361)
 C4(0.336209) C5(1.007569) C6(1.12668) C7(1.21976) C8(1.1734) C9(1.061351)
 C10(1.018041) C11(1.08795) C12(1.02749) C13(0.906889) C14(0.84979) C15(0.7307)
 C16(0.67932) C17(0.620911) C18(0.60959) C19(0.66244) C20(0.66958) C21(0.61069)
 C22(0.620101) C23(0.6875) C24(0.744769)
6.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24)
;
_shelx_res_checksum              52755
_olex2_submission_special_instructions 'No special instructions were received'