#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:32:23 +0300 (Thu, 05 May 2022) $
#$Revision: 274974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/44/7244440.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_7244440
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         'C4 Hg2 N4, Au2 C4 N4, C20 H16 Cu N4'
_chemical_formula_sum            'C28 H16 Au2 Cu Hg2 N12'
_chemical_formula_weight         1379.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-10-18
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8055(7)
_cell_length_b                   18.3374(16)
_cell_length_c                   22.0881(17)
_cell_measurement_reflns_used    2051
_cell_measurement_temperature    342.9(7)
_cell_measurement_theta_max      22.6970
_cell_measurement_theta_min      3.3920
_cell_volume                     3161.5(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_environment      air
_diffrn_ambient_temperature      342.9(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_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    -92.00 -16.00   1.00   15.03    --  -29.89 -37.00   0.00   76
  2  ω    -56.00  43.00   1.00   15.03    --  -29.89  57.00 150.00   99
  3  ω   -103.00 -66.00   1.00   15.03    --  -29.89 -70.00  -1.41   37
  4  ω    -39.00 -13.00   1.00   15.03    --  -29.89 -70.00-170.03   26
  5  ω    -25.00   1.00   1.00   15.03    --  -29.89 -70.00  -1.41   26
  6  ω      0.00 102.00   1.00   15.03    --   31.14  70.00 -81.82  102
  7  ω     77.00 104.00   1.00   15.03    --   31.14  70.00-173.81   27
  8  ω     15.00  74.00   1.00   15.03    --   31.14  70.00-173.81   59
  9  ω     49.00  79.00   1.00   15.03    --   31.14  57.00 -90.00   30
 10  ω     58.00  84.00   1.00   15.03    --   31.14  70.00  23.30   26
 11  ω      3.00  55.00   1.00   15.03    --   31.14  70.00  23.30   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0824661000
_diffrn_orient_matrix_UB_12      0.0119655000
_diffrn_orient_matrix_UB_13      0.0091416000
_diffrn_orient_matrix_UB_21      -0.0381760000
_diffrn_orient_matrix_UB_22      -0.0263051000
_diffrn_orient_matrix_UB_23      -0.0192951000
_diffrn_orient_matrix_UB_31      0.0007202000
_diffrn_orient_matrix_UB_32      -0.0257291000
_diffrn_orient_matrix_UB_33      0.0239699000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16520
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.361
_diffrn_reflns_theta_min         3.384
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    19.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64285
_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            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.898
_exptl_crystal_description       block
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0380
_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/[σ²(Fo²)+(0.0328P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1267
_reflns_number_total             1663
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00964h2.cif
_cod_data_source_block           CuAuHg343k
_cod_depositor_comments
'Adding full bibliography for 7244437--7244451.cif.'
_cod_database_code               7244440
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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   0.088
_shelx_estimated_absorpt_t_min   0.057
_reflns_odcompleteness_completeness 99.62
_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. Others
 Fixed Sof: C3(0.25) C2(0.25) C4A(0.25) C4B(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C6(H6), C8(H8)
;
_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 1.388
_oxdiff_exptl_absorpt_empirical_full_min 0.683
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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
Hg1 Hg 0.23668(6) 0.37920(3) 0.000000 0.04034(17) Uani 1 2 d S T P . .
Au1 Au 0.000000 0.41132(3) -0.250000 0.04900(19) Uani 1 2 d S T P . .
Cu1 Cu -0.500000 0.500000 -0.250000 0.0458(6) Uani 1 4 d S T P . .
N5 N -0.5654(10) 0.4198(4) -0.3041(3) 0.0390(19) Uani 1 1 d . . . . .
N1 N 0.1974(14) 0.3963(6) -0.1290(5) 0.070(3) Uani 1 1 d . . . . .
N4 N -0.0354(19) 0.2599(10) 0.000000 0.083(5) Uani 1 2 d S T P . .
N2 N 0.500000 0.500000 0.000000 0.086(8) Uani 1 4 d S T P . .
C5 C -0.6423(13) 0.4253(6) -0.3576(4) 0.051(3) Uani 1 1 d . . . . .
H5 H -0.659738 0.471513 -0.373925 0.061 Uiso 1 1 calc R . . . .
C9 C -0.5417(12) 0.3535(5) -0.2808(4) 0.043(2) Uani 1 1 d . . . . .
C7 C -0.6756(15) 0.2987(7) -0.3647(5) 0.066(3) Uani 1 1 d . . . . .
H7 H -0.713231 0.257335 -0.385099 0.079 Uiso 1 1 calc R . . . .
C1 C 0.1236(13) 0.4044(5) -0.1737(5) 0.049(3) Uani 1 1 d . . . . .
C6 C -0.6966(15) 0.3658(6) -0.3897(5) 0.059(3) Uani 1 1 d . . . . .
H6 H -0.746705 0.371182 -0.427637 0.071 Uiso 1 1 calc R . . . .
C8 C -0.5997(15) 0.2925(6) -0.3101(4) 0.055(3) Uani 1 1 d . . . . .
H8 H -0.586770 0.246863 -0.292297 0.065 Uiso 1 1 calc R . . . .
N3 N 0.000000 0.500000 0.000000 0.151(16) Uani 1 4 d S T P . .
C3 C 0.084(4) 0.467(2) 0.000000 0.050(9) Uani 0.5 2 d S T P . .
C2 C 0.410(3) 0.4620(19) 0.000000 0.044(8) Uani 0.5 2 d S T P . .
C4A C 0.062(4) 0.3007(15) 0.000000 0.044(7) Uani 0.5 2 d S T P . .
C4B C -0.110(3) 0.2156(15) 0.000000 0.031(6) Uani 0.5 2 d S T P . .
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'
Hg Hg -2.3894 9.2266 '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
C3 Hg1 C2 78.3(14) . . ?
C3 Hg1 C4B 177.9(13) . 7_554 ?
C2 Hg1 C4B 103.8(10) . 7_554 ?
C4A Hg1 C3 100.0(13) . . ?
C4A Hg1 C2 178.3(11) . . ?
C4A Hg1 C4B 77.9(10) . 7_554 ?
C1 Au1 Au1 93.8(3) 4_554 2_565 ?
C1 Au1 Au1 93.8(3) . 2_565 ?
C1 Au1 C1 172.5(6) 4_554 . ?
N5 Cu1 N5 105.0(4) 2_465 . ?
N5 Cu1 N5 149.8(4) 3_564 . ?
N5 Cu1 N5 82.9(4) 4_454 . ?
N5 Cu1 N5 82.9(4) 3_564 2_465 ?
N5 Cu1 N5 105.0(4) 3_564 4_454 ?
N5 Cu1 N5 149.8(4) 2_465 4_454 ?
C5 N5 Cu1 127.0(7) . . ?
C5 N5 C9 118.4(8) . . ?
C9 N5 Cu1 114.4(6) . . ?
C4B N4 C4A 170(3) . . ?
C2 N2 C2 179.998(11) . 9_665 ?
N5 C5 C6 122.6(10) . . ?
N5 C9 C9 114.0(5) . 4_454 ?
N5 C9 C8 121.2(10) . . ?
C8 C9 C9 124.7(6) . 4_454 ?
C8 C7 C6 119.5(11) . . ?
N1 C1 Au1 176.4(10) . . ?
C7 C6 C5 118.3(11) . . ?
C7 C8 C9 119.9(10) . . ?
C3 N3 C3 180(4) 9_565 . ?
N3 C3 Hg1 170(4) . . ?
N3 C3 C3 0.0(19) . 9_565 ?
C3 C3 Hg1 170(4) 9_565 . ?
N2 C2 Hg1 177(3) . . ?
N2 C2 C2 0.001(5) . 9_665 ?
C2 C2 Hg1 177(3) 9_665 . ?
N4 C4A Hg1 178(3) . . ?
N4 C4B Hg1 179(2) . 7_454 ?
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
Hg1 C3 2.00(3) . ?
Hg1 C2 2.03(3) . ?
Hg1 C4A 1.98(3) . ?
Hg1 C4B 2.11(3) 7_554 ?
Au1 Au1 3.2524(12) 2_565 ?
Au1 C1 1.946(12) . ?
Au1 C1 1.946(12) 4_554 ?
Cu1 N5 1.962(7) . ?
Cu1 N5 1.962(7) 2_465 ?
Cu1 N5 1.962(7) 3_564 ?
Cu1 N5 1.962(7) 4_454 ?
N5 C5 1.330(12) . ?
N5 C9 1.333(11) . ?
N1 C1 1.153(13) . ?
N4 C4A 1.07(3) . ?
N4 C4B 1.00(3) . ?
N2 C2 0.99(3) . ?
N2 C2 0.99(3) 9_665 ?
C5 C6 1.369(13) . ?
C9 C9 1.51(2) 4_454 ?
C9 C8 1.368(13) . ?
C7 C6 1.359(14) . ?
C7 C8 1.349(14) . ?
N3 C3 0.90(3) 9_565 ?
N3 C3 0.90(3) . ?
C3 C3 1.80(6) 9_565 ?
C2 C2 1.98(6) 9_665 ?
