#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:32:23 +0300 (Thu, 05 May 2022) $
#$Revision: 274974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/44/7244445.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7244445
loop_
_publ_author_name
'Priola, Emanuele'
'Curetti, Nadia'
'Marabello, Domenica'
'Andreo, Jacopo'
'Giordana, Alessia'
'Andreo, Luca'
'Benna, Piera'
'Freire, Paulo Tarso Cavalcante'
'Benzi, Paola'
'Operti, Lorenza'
'Diana, Eliano'
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2019-07-10
_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                99.233(2)
_cell_angle_beta                 106.193(2)
_cell_angle_gamma                100.783(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9382(3)
_cell_length_b                   10.9997(3)
_cell_length_c                   12.2677(3)
_cell_measurement_reflns_used    14831
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.9290
_cell_measurement_theta_min      1.9330
_cell_volume                     1232.57(6)
_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_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.21 185.82   0.30   10.00    --   30.00  73.87 -25.79  606
  2  ω      4.21 185.82   0.30   10.00    --   30.00  73.87  64.21  606
  3  ω      4.21 185.82   0.30   10.00    --   30.00  73.87 154.21  606
  4  ω      4.21 185.82   0.30   10.00    --   30.00  73.87-115.79  606
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0602978000
_diffrn_orient_matrix_UB_12      0.0235017000
_diffrn_orient_matrix_UB_13      0.0050072000
_diffrn_orient_matrix_UB_21      -0.0215432000
_diffrn_orient_matrix_UB_22      -0.0506373000
_diffrn_orient_matrix_UB_23      0.0255455000
_diffrn_orient_matrix_UB_31      0.0421295000
_diffrn_orient_matrix_UB_32      0.0377242000
_diffrn_orient_matrix_UB_33      0.0560472000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11170
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         1.774
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    12.758
_exptl_absorpt_correction_T_max  0.01917
_exptl_absorpt_correction_T_min  0.00582
_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    2.355
_exptl_crystal_description       prism
_exptl_crystal_F_000             806
_exptl_crystal_recrystallization_method 'recrystallized from Ethanol:water'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.246
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0454
_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/[σ²(Fo²)+(0.0799P)²+2.8105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1268
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4364
_reflns_number_total             5040
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00964h2.cif
_cod_data_source_block           jacopo150
_cod_depositor_comments
'Adding full bibliography for 7244437--7244451.cif.'
_cod_database_code               7244445
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C24 H16 N8 Au2 Cu1'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C15(H15), C11(H11), C16(H16), C7(H7), C6(H6), C5(H5), C17(H17),
 C18(H18), C23(H23), C8(H8), C14(H14), C12(H12), C13(H13), C22(H22), C21(H21)
;
_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 2.013
_oxdiff_exptl_absorpt_empirical_full_min 0.455
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.34217(3) 0.55030(3) 0.51791(3) 0.04926(13) Uani 1 1 d . . . . .
Au2 Au 0.000000 0.500000 0.500000 0.05364(15) Uani 1 2 d S T P . .
Au3 Au 0.000000 1.000000 0.000000 0.05537(15) Uani 1 2 d S T P . .
Cu1 Cu 0.24747(10) 0.77556(10) 0.18067(8) 0.0460(2) Uani 1 1 d . . . . .
C1 C 0.2932(8) 0.6148(8) 0.3731(7) 0.0451(17) Uani 1 1 d . . . . .
C24 C 0.5636(10) 0.8150(10) 0.2590(9) 0.061(2) Uani 1 1 d . . . . .
H24 H 0.544461 0.731910 0.212687 0.074 Uiso 1 1 calc R . . . .
C4 C 0.1910(10) 1.0617(10) -0.0170(11) 0.068(3) Uani 1 1 d . . . . .
C15 C 0.0999(10) 0.9784(9) 0.2756(8) 0.054(2) Uani 1 1 d . . . . .
H15 H 0.010695 0.917111 0.237580 0.065 Uiso 1 1 calc R . . . .
C11 C 0.1026(11) 0.6916(9) -0.1847(8) 0.061(2) Uani 1 1 d . . . . .
H11 H 0.010416 0.653317 -0.241029 0.073 Uiso 1 1 calc R . . . .
C16 C 0.0968(12) 1.0957(10) 0.3293(9) 0.066(2) Uani 1 1 d . . . . .
H16 H 0.007871 1.115107 0.330286 0.079 Uiso 1 1 calc R . . . .
C7 C -0.2425(10) 0.5801(10) -0.0303(10) 0.068(3) Uani 1 1 d . . . . .
H7 H -0.341161 0.543525 -0.074390 0.081 Uiso 1 1 calc R . . . .
C6 C -0.1980(10) 0.5967(9) 0.0861(9) 0.061(2) Uani 1 1 d . . . . .
H6 H -0.264569 0.568952 0.124811 0.073 Uiso 1 1 calc R . . . .
C5 C -0.0568(10) 0.6536(9) 0.1490(8) 0.057(2) Uani 1 1 d . . . . .
H5 H -0.028065 0.668157 0.231530 0.068 Uiso 1 1 calc R . . . .
C17 C 0.2257(13) 1.1856(11) 0.3820(11) 0.079(3) Uani 1 1 d . . . . .
H17 H 0.226575 1.268912 0.418412 0.095 Uiso 1 1 calc R . . . .
C18 C 0.3543(12) 1.1540(10) 0.3817(10) 0.071(3) Uani 1 1 d . . . . .
H18 H 0.444003 1.215029 0.418030 0.085 Uiso 1 1 calc R . . . .
C23 C 0.7031(10) 0.8771(11) 0.3231(9) 0.067(3) Uani 1 1 d . . . . .
H23 H 0.780155 0.838584 0.319375 0.081 Uiso 1 1 calc R . . . .
N5 N 0.2495(7) 0.7618(6) 0.0147(6) 0.0465(15) Uani 1 1 d . . . . .
N6 N 0.0414(7) 0.6892(6) 0.0985(6) 0.0478(15) Uani 1 1 d . . . . .
N7 N 0.2226(7) 0.9449(7) 0.2737(6) 0.0488(15) Uani 1 1 d . . . . .
N8 N 0.4531(7) 0.8688(7) 0.2602(6) 0.0486(15) Uani 1 1 d . . . . .
N1 N 0.2694(7) 0.6598(7) 0.2963(6) 0.0500(16) Uani 1 1 d . . . . .
C9 C 0.0007(9) 0.6695(8) -0.0193(7) 0.0467(17) Uani 1 1 d . . . . .
C10 C 0.1190(9) 0.7096(8) -0.0657(7) 0.0498(19) Uani 1 1 d . . . . .
C20 C 0.4789(9) 0.9844(8) 0.3262(7) 0.0505(19) Uani 1 1 d . . . . .
C8 C -0.1432(10) 0.6168(9) -0.0847(8) 0.058(2) Uani 1 1 d . . . . .
H8 H -0.172955 0.606162 -0.166992 0.070 Uiso 1 1 calc R . . . .
C19 C 0.3497(10) 1.0306(8) 0.3268(7) 0.0524(19) Uani 1 1 d . . . . .
C14 C 0.3642(10) 0.7996(9) -0.0208(8) 0.054(2) Uani 1 1 d . . . . .
H14 H 0.456244 0.836031 0.036175 0.065 Uiso 1 1 calc R . . . .
N2 N 0.4306(9) 0.4792(9) 0.7594(8) 0.067(2) Uani 1 1 d . . . . .
C2 C 0.3972(10) 0.5011(9) 0.6700(8) 0.0533(19) Uani 1 1 d . . . . .
C3 C 0.0022(9) 0.3318(10) 0.5351(8) 0.057(2) Uani 1 1 d . . . . .
C12 C 0.2197(12) 0.7294(11) -0.2192(9) 0.069(3) Uani 1 1 d . . . . .
H12 H 0.210036 0.715925 -0.299772 0.083 Uiso 1 1 calc R . . . .
C13 C 0.3526(12) 0.7873(11) -0.1366(8) 0.067(3) Uani 1 1 d . . . . .
H13 H 0.434163 0.817951 -0.159289 0.081 Uiso 1 1 calc R . . . .
C22 C 0.7302(10) 0.9949(11) 0.3923(9) 0.068(3) Uani 1 1 d . . . . .
H22 H 0.826156 1.038008 0.439220 0.081 Uiso 1 1 calc R . . . .
N3 N 0.0019(9) 0.2325(9) 0.5564(7) 0.063(2) Uani 1 1 d . . . . .
C21 C 0.6193(10) 1.0501(10) 0.3937(8) 0.062(2) Uani 1 1 d . . . . .
H21 H 0.637216 1.132810 0.440384 0.075 Uiso 1 1 calc R . . . .
N4 N 0.2962(14) 1.0938(13) -0.0349(15) 0.120(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Au2 88.2(2) . . ?
C2 Au1 Au2 92.7(3) . . ?
C2 Au1 C1 175.1(3) . . ?
Au1 Au2 Au1 180.0 2_566 . ?
C3 Au2 Au1 89.4(3) . 2_566 ?
C3 Au2 Au1 90.6(3) 2_566 2_566 ?
C3 Au2 Au1 90.6(3) . . ?
C3 Au2 Au1 89.4(3) 2_566 . ?
C3 Au2 C3 180.0 2_566 . ?
C4 Au3 C4 180.0 2_575 . ?
N5 Cu1 N7 119.9(3) . . ?
N5 Cu1 N1 135.3(3) . . ?
N6 Cu1 N5 81.3(3) . . ?
N6 Cu1 N7 99.4(3) . . ?
N6 Cu1 N8 177.5(3) . . ?
N6 Cu1 N1 93.3(3) . . ?
N8 Cu1 N5 97.6(3) . . ?
N8 Cu1 N7 79.2(3) . . ?
N8 Cu1 N1 89.0(3) . . ?
N1 Cu1 N7 104.7(3) . . ?
N1 C1 Au1 175.0(7) . . ?
N8 C24 C23 121.5(10) . . ?
N4 C4 Au3 175.1(13) . . ?
N7 C15 C16 123.3(9) . . ?
C12 C11 C10 119.5(9) . . ?
C15 C16 C17 118.4(10) . . ?
C6 C7 C8 119.0(8) . . ?
C7 C6 C5 120.0(9) . . ?
N6 C5 C6 122.2(9) . . ?
C16 C17 C18 119.7(10) . . ?
C17 C18 C19 118.9(9) . . ?
C22 C23 C24 119.2(10) . . ?
C10 N5 Cu1 113.7(6) . . ?
C10 N5 C14 119.0(7) . . ?
C14 N5 Cu1 127.3(6) . . ?
C5 N6 Cu1 125.7(6) . . ?
C5 N6 C9 119.2(7) . . ?
C9 N6 Cu1 115.1(5) . . ?
C15 N7 Cu1 128.5(6) . . ?
C15 N7 C19 119.1(8) . . ?
C19 N7 Cu1 112.0(6) . . ?
C24 N8 Cu1 122.7(6) . . ?
C20 N8 Cu1 117.4(6) . . ?
C20 N8 C24 119.6(8) . . ?
C1 N1 Cu1 168.4(7) . . ?
N6 C9 C10 114.5(7) . . ?
N6 C9 C8 119.7(8) . . ?
C8 C9 C10 125.8(8) . . ?
C11 C10 C9 123.9(8) . . ?
N5 C10 C11 120.7(8) . . ?
N5 C10 C9 115.4(7) . . ?
N8 C20 C19 115.0(7) . . ?
N8 C20 C21 120.6(9) . . ?
C21 C20 C19 124.3(8) . . ?
C7 C8 C9 119.9(9) . . ?
C18 C19 C20 123.7(8) . . ?
N7 C19 C18 120.5(9) . . ?
N7 C19 C20 115.7(8) . . ?
N5 C14 C13 122.3(8) . . ?
N2 C2 Au1 176.6(9) . . ?
N3 C3 Au2 179.1(8) . . ?
C11 C12 C13 119.7(9) . . ?
C14 C13 C12 118.6(10) . . ?
C21 C22 C23 119.6(9) . . ?
C22 C21 C20 119.4(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au2 3.2800(3) . ?
Au1 C1 1.986(8) . ?
Au1 C2 1.985(9) . ?
Au2 C3 1.969(12) . ?
Au2 C3 1.969(12) 2_566 ?
Au3 C4 1.973(9) 2_575 ?
Au3 C4 1.973(9) . ?
Cu1 N5 2.023(7) . ?
Cu1 N6 1.982(7) . ?
Cu1 N7 2.117(7) . ?
Cu1 N8 1.991(6) . ?
Cu1 N1 2.047(8) . ?
C1 N1 1.122(11) . ?
C24 C23 1.367(13) . ?
C24 N8 1.344(12) . ?
C4 N4 1.132(15) . ?
C15 C16 1.361(14) . ?
C15 N7 1.344(11) . ?
C11 C10 1.400(12) . ?
C11 C12 1.363(15) . ?
C16 C17 1.377(15) . ?
C7 C6 1.343(14) . ?
C7 C8 1.374(14) . ?
C6 C5 1.366(13) . ?
C5 N6 1.327(11) . ?
C17 C18 1.386(16) . ?
C18 C19 1.402(13) . ?
C23 C22 1.365(16) . ?
N5 C10 1.346(10) . ?
N5 C14 1.349(11) . ?
N6 C9 1.356(11) . ?
N7 C19 1.344(11) . ?
N8 C20 1.331(11) . ?
C9 C10 1.470(12) . ?
C9 C8 1.388(12) . ?
C20 C19 1.468(13) . ?
C20 C21 1.393(12) . ?
C14 C13 1.375(13) . ?
N2 C2 1.132(12) . ?
C3 N3 1.162(13) . ?
C12 C13 1.381(15) . ?
C22 C21 1.357(15) . ?
