#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:32:23 +0300 (Thu, 05 May 2022) $
#$Revision: 274974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/44/7244448.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_7244448
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         '2(Au C2 N2), C24 H26 Cu N4 O, 2(H2 O)'
_chemical_formula_sum            'C28 H30 Au2 Cu N8 O3'
_chemical_formula_weight         984.07
_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   mixed
_audit_creation_date             2021-10-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-15 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                98.846(5)
_cell_angle_beta                 101.818(5)
_cell_angle_gamma                97.377(5)
_cell_formula_units_Z            2
_cell_length_a                   11.1876(7)
_cell_length_b                   11.8612(8)
_cell_length_c                   12.4954(7)
_cell_measurement_reflns_used    4158
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      31.5220
_cell_measurement_theta_min      3.7010
_cell_volume                     1581.60(18)
_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      298.0
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  16.00   1.00   30.00    --  -17.99  40.00 106.00   26
  2  ω    -33.00  44.00   1.00   30.00    --   19.55 -40.00 -47.00   77
  3  ω     18.00  44.00   1.00   30.00    --   19.55  40.00 106.00   26
  4  ω    -33.00  -1.00   1.00   30.00    --  -17.99 -70.00 128.56   32
  5  ω    -87.00   0.00   1.00   30.00    --  -17.99 -68.00  37.74   87
  6  ω    -49.00  13.00   1.00   30.00    --  -17.99 -70.00 -55.21   62
  7  ω    -55.00  37.00   1.00   30.00    --   19.55 -37.00  90.00   92
  8  ω     -9.00  59.00   1.00   30.00    --   19.55  62.00 -33.64   68
  9  ω     -8.00  42.00   1.00   30.00    --   19.55  66.00-138.89   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18507
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.390
_exptl_absorpt_coefficient_mu    9.961
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56609
_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    2.066
_exptl_crystal_description       block
_exptl_crystal_F_000             930
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ammonia soutions'
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0036P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0624
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4363
_reflns_number_total             6290
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00964h2.cif
_cod_data_source_block           comp4
_cod_depositor_comments
'Adding full bibliography for 7244437--7244451.cif.'
_cod_database_code               7244448
_shelx_shelxl_version_number     2018/3
_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   0.407
_shelx_estimated_absorpt_t_min   0.046
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O2(H2A,H2B), O3(H3A,H3B)
2.b Rotating group:
 O1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C17(H17), C19(H19), C26(H26), C20(H20), C14(H14), C12(H12), C8(H8),
 C11(H11), C7(H7), C24(H24), C23(H23)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C28(H28A,H28B,H28C), C16(H16A,H16B,H16C), C27(H27A,H27B,
 H27C)
;
_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
;
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 0.97499(3) 0.87396(2) 0.73178(2) 0.05125(10) Uani 1 1 d . . . . .
Au2 Au 0.66294(3) 0.44453(3) 0.60721(3) 0.05940(11) Uani 1 1 d . . . . .
Cu1 Cu 0.65306(7) 0.31338(6) 0.24453(6) 0.0384(2) Uani 1 1 d . . . . .
N5 N 0.8012(5) 0.3079(4) 0.3720(4) 0.0356(13) Uani 1 1 d . . . . .
C2 C 1.1075(7) 0.9769(6) 0.6942(6) 0.055(2) Uani 1 1 d . . . . .
N6 N 0.7804(5) 0.4291(4) 0.2112(4) 0.0361(13) Uani 1 1 d . . . . .
C5 C 0.8035(6) 0.2501(5) 0.4553(5) 0.0396(17) Uani 1 1 d . . . . .
H5 H 0.729641 0.208024 0.460882 0.047 Uiso 1 1 calc R . . . .
N2 N 1.1825(7) 1.0387(6) 0.6722(6) 0.079(2) Uani 1 1 d . . . . .
C4 C 0.6553(7) 0.5260(7) 0.4796(7) 0.060(2) Uani 1 1 d . . . . .
N7 N 0.6830(5) 0.1723(4) 0.1272(4) 0.0405(14) Uani 1 1 d . . . . .
C17 C 0.7562(7) 0.1746(6) 0.0552(5) 0.0457(18) Uani 1 1 d . . . . .
H17 H 0.796000 0.246442 0.049304 0.055 Uiso 1 1 calc R . . . .
C18 C 0.7769(7) 0.0791(6) -0.0105(5) 0.0491(19) Uani 1 1 d . . . . .
C19 C 0.7162(8) -0.0259(6) 0.0006(6) 0.060(2) Uani 1 1 d . . . . .
H19 H 0.726308 -0.093793 -0.042438 0.072 Uiso 1 1 calc R . . . .
N8 N 0.5469(5) 0.1798(4) 0.2767(4) 0.0367(13) Uani 1 1 d . . . . .
C10 C 0.8966(6) 0.4315(5) 0.2692(5) 0.0381(17) Uani 1 1 d . . . . .
C6 C 0.9098(7) 0.2493(5) 0.5341(5) 0.0422(17) Uani 1 1 d . . . . .
C21 C 0.6255(6) 0.0689(5) 0.1374(5) 0.0402(17) Uani 1 1 d . . . . .
C26 C 0.4827(6) 0.1901(5) 0.3543(5) 0.0443(18) Uani 1 1 d . . . . .
H26 H 0.480847 0.264362 0.390219 0.053 Uiso 1 1 calc R . . . .
N4 N 0.6558(7) 0.5737(6) 0.4069(6) 0.074(2) Uani 1 1 d . . . . .
C22 C 0.5501(6) 0.0736(5) 0.2215(5) 0.0388(17) Uani 1 1 d . . . . .
O1 O 0.5074(5) 0.3866(4) 0.1832(4) 0.0752(17) Uani 1 1 d . . . . .
H1A H 0.515596 0.459621 0.215245 0.113 Uiso 1 1 d GR . . . .
H1B H 0.440525 0.354963 0.200902 0.113 Uiso 1 1 d GR . . . .
C9 C 0.9077(6) 0.3675(5) 0.3629(5) 0.0384(17) Uani 1 1 d . . . . .
C20 C 0.6412(8) -0.0313(6) 0.0742(6) 0.056(2) Uani 1 1 d . . . . .
H20 H 0.601113 -0.102453 0.081407 0.067 Uiso 1 1 calc R . . . .
C25 C 0.4176(7) 0.0976(6) 0.3865(6) 0.0487(19) Uani 1 1 d . . . . .
C14 C 0.7625(6) 0.4886(5) 0.1292(5) 0.0445(18) Uani 1 1 d . . . . .
H14 H 0.681673 0.486340 0.090245 0.053 Uiso 1 1 calc R . . . .
C1 C 0.8344(7) 0.7751(6) 0.7650(6) 0.050(2) Uani 1 1 d . . . . .
C12 C 0.9766(7) 0.5516(6) 0.1558(6) 0.054(2) Uani 1 1 d . . . . .
H12 H 1.043786 0.591391 0.136340 0.065 Uiso 1 1 calc R . . . .
C8 C 1.0182(6) 0.3700(5) 0.4374(5) 0.0445(18) Uani 1 1 d . . . . .
H8 H 1.091425 0.411022 0.429388 0.053 Uiso 1 1 calc R . . . .
C11 C 0.9951(7) 0.4912(6) 0.2405(5) 0.0496(19) Uani 1 1 d . . . . .
H11 H 1.075321 0.490508 0.279273 0.060 Uiso 1 1 calc R . . . .
C7 C 1.0180(6) 0.3111(5) 0.5233(5) 0.0478(19) Uani 1 1 d . . . . .
H7 H 1.091542 0.312810 0.574693 0.057 Uiso 1 1 calc R . . . .
C24 C 0.4224(8) -0.0097(6) 0.3286(6) 0.064(2) Uani 1 1 d . . . . .
H24 H 0.380110 -0.075131 0.345131 0.076 Uiso 1 1 calc R . . . .
N1 N 0.7502(6) 0.7243(5) 0.7824(5) 0.068(2) Uani 1 1 d . . . . .
C13 C 0.8566(8) 0.5534(6) 0.0987(6) 0.053(2) Uani 1 1 d . . . . .
C23 C 0.4875(7) -0.0225(6) 0.2480(6) 0.058(2) Uani 1 1 d . . . . .
H23 H 0.489797 -0.096024 0.210656 0.070 Uiso 1 1 calc R . . . .
C15 C 0.9041(7) 0.1810(6) 0.6265(6) 0.064(2) Uani 1 1 d . . . . .
H15A H 0.826722 0.183719 0.647969 0.096 Uiso 1 1 calc GR . . . .
H15B H 0.971117 0.213924 0.689347 0.096 Uiso 1 1 calc GR . . . .
H15C H 0.910731 0.102050 0.600585 0.096 Uiso 1 1 calc GR . . . .
C28 C 0.3441(7) 0.1180(6) 0.4737(6) 0.068(2) Uani 1 1 d . . . . .
H28A H 0.392595 0.174984 0.535548 0.102 Uiso 1 1 calc GR . . . .
H28B H 0.323234 0.046914 0.498661 0.102 Uiso 1 1 calc GR . . . .
H28C H 0.269627 0.144965 0.442757 0.102 Uiso 1 1 calc GR . . . .
N3 N 0.6851(8) 0.3198(7) 0.8100(7) 0.095(3) Uani 1 1 d . . . . .
C3 C 0.6753(9) 0.3633(7) 0.7363(8) 0.072(3) Uani 1 1 d . . . . .
C16 C 0.8290(8) 0.6215(6) 0.0074(6) 0.075(3) Uani 1 1 d . . . . .
H16A H 0.761447 0.578252 -0.050628 0.112 Uiso 1 1 calc GR . . . .
H16B H 0.900950 0.636260 -0.022322 0.112 Uiso 1 1 calc GR . . . .
H16C H 0.807017 0.693706 0.036618 0.112 Uiso 1 1 calc GR . . . .
C27 C 0.8630(9) 0.0932(6) -0.0874(6) 0.085(3) Uani 1 1 d . . . . .
H27A H 0.855653 0.163498 -0.115514 0.128 Uiso 1 1 calc GR . . . .
H27B H 0.841632 0.028672 -0.148289 0.128 Uiso 1 1 calc GR . . . .
H27C H 0.946730 0.096436 -0.047342 0.128 Uiso 1 1 calc GR . . . .
O2 O 0.4872(5) 0.3337(6) -0.0651(4) 0.088(2) Uani 1 1 d . . . . .
H2A H 0.501860 0.327667 0.003003 0.132 Uiso 1 1 d G . . . .
H2B H 0.549778 0.321826 -0.091332 0.132 Uiso 1 1 d G . . . .
O3 O 0.3032(7) 0.2737(5) -0.2503(4) 0.091(2) Uani 1 1 d . . . . .
H3A H 0.336067 0.314865 -0.290139 0.136 Uiso 1 1 d G . . . .
H3B H 0.281480 0.206815 -0.290933 0.136 Uiso 1 1 d G . . . .
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'
O O 0.0106 0.0060 '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
C2 Au1 C1 176.7(3) . . ?
C4 Au2 C3 178.5(4) . . ?
N5 Cu1 N7 96.8(2) . . ?
N6 Cu1 N5 80.8(2) . . ?
N6 Cu1 N7 94.0(2) . . ?
N6 Cu1 O1 95.4(2) . . ?
N8 Cu1 N5 93.5(2) . . ?
N8 Cu1 N6 170.3(2) . . ?
N8 Cu1 N7 78.8(2) . . ?
N8 Cu1 O1 93.4(2) . . ?
O1 Cu1 N5 150.10(19) . . ?
O1 Cu1 N7 113.1(2) . . ?
C5 N5 Cu1 128.5(4) . . ?
C5 N5 C9 118.4(6) . . ?
C9 N5 Cu1 113.0(4) . . ?
N2 C2 Au1 178.2(7) . . ?
C10 N6 Cu1 114.2(4) . . ?
C14 N6 Cu1 126.0(5) . . ?
C14 N6 C10 119.2(6) . . ?
N5 C5 C6 123.5(6) . . ?
N4 C4 Au2 177.4(8) . . ?
C17 N7 Cu1 128.8(4) . . ?
C17 N7 C21 118.3(6) . . ?
C21 N7 Cu1 112.6(4) . . ?
N7 C17 C18 124.8(6) . . ?
C17 C18 C19 115.8(7) . . ?
C17 C18 C27 119.7(7) . . ?
C19 C18 C27 124.5(7) . . ?
C20 C19 C18 120.8(7) . . ?
C26 N8 Cu1 123.3(4) . . ?
C26 N8 C22 119.3(5) . . ?
C22 N8 Cu1 117.2(4) . . ?
N6 C10 C9 115.6(6) . . ?
N6 C10 C11 120.0(6) . . ?
C11 C10 C9 124.3(6) . . ?
C5 C6 C15 120.0(6) . . ?
C7 C6 C5 117.1(6) . . ?
C7 C6 C15 122.8(6) . . ?
N7 C21 C22 115.0(5) . . ?
N7 C21 C20 120.5(6) . . ?
C20 C21 C22 124.5(6) . . ?
N8 C26 C25 124.8(6) . . ?
N8 C22 C21 116.2(5) . . ?
N8 C22 C23 119.5(6) . . ?
C23 C22 C21 124.3(6) . . ?
N5 C9 C10 115.0(6) . . ?
N5 C9 C8 121.7(6) . . ?
C8 C9 C10 123.3(6) . . ?
C19 C20 C21 119.7(6) . . ?
C26 C25 C28 121.0(7) . . ?
C24 C25 C26 114.6(7) . . ?
C24 C25 C28 124.4(6) . . ?
N6 C14 C13 123.8(7) . . ?
N1 C1 Au1 175.6(7) . . ?
C11 C12 C13 119.5(7) . . ?
C7 C8 C9 118.8(7) . . ?
C12 C11 C10 120.7(7) . . ?
C8 C7 C6 120.4(6) . . ?
C23 C24 C25 121.8(7) . . ?
C14 C13 C12 116.8(7) . . ?
C14 C13 C16 120.8(7) . . ?
C12 C13 C16 122.4(7) . . ?
C24 C23 C22 120.1(7) . . ?
N3 C3 Au2 178.1(10) . . ?
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 C2 1.976(8) . ?
Au1 C1 1.991(8) . ?
Au2 C4 1.981(9) . ?
Au2 C3 1.993(10) . ?
Cu1 N5 2.066(5) . ?
Cu1 N6 2.000(5) . ?
Cu1 N7 2.157(5) . ?
Cu1 N8 1.997(5) . ?
Cu1 O1 2.013(5) . ?
N5 C5 1.329(7) . ?
N5 C9 1.340(7) . ?
C2 N2 1.146(8) . ?
N6 C10 1.347(8) . ?
N6 C14 1.327(7) . ?
C5 C6 1.382(9) . ?
C4 N4 1.142(9) . ?
N7 C17 1.335(8) . ?
N7 C21 1.346(7) . ?
C17 C18 1.368(8) . ?
C18 C19 1.381(9) . ?
C18 C27 1.505(9) . ?
C19 C20 1.368(9) . ?
N8 C26 1.321(8) . ?
N8 C22 1.349(7) . ?
C10 C9 1.484(8) . ?
C10 C11 1.374(8) . ?
C6 C7 1.375(8) . ?
C6 C15 1.515(8) . ?
C21 C22 1.476(9) . ?
C21 C20 1.375(8) . ?
C26 C25 1.395(8) . ?
C22 C23 1.380(8) . ?
C9 C8 1.381(9) . ?
C25 C24 1.377(9) . ?
C25 C28 1.503(9) . ?
C14 C13 1.376(8) . ?
C1 N1 1.130(8) . ?
C12 C11 1.363(9) . ?
C12 C13 1.390(10) . ?
C8 C7 1.368(8) . ?
C24 C23 1.360(10) . ?
C13 C16 1.502(9) . ?
N3 C3 1.115(9) . ?
