#------------------------------------------------------------------------------
#$Date: 2019-11-25 00:04:17 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239741 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/34/4003425.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_4003425
loop_
_publ_author_name
'Ovens, Jeffrey S.'
'Leznoff, Daniel B.'
_publ_section_title
;
 Raman Detected Sensing of Volatile Organic Compounds by Vapochromic
 Cu[AuX2(CN)2]2 (X = Cl, Br) Coordination Polymer Materials
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1465
_journal_paper_doi               10.1021/cm502998w
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'C62 H62 Au6 Cu3 N22 O6'
_chemical_formula_weight         2583.75
_space_group_crystal_system      hexagonal
_space_group_IT_number           180
_space_group_name_Hall           'P 62 2 (0 0 4)'
_space_group_name_H-M_alt        'P 62 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   18.5292(3)
_cell_length_b                   18.5292(3)
_cell_length_c                   19.6529(4)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.13
_cell_measurement_theta_min      2.43
_cell_volume                     5843.47(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
; 
Bruker Intrinsic Phasing (Sheldrick, 2012) 
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            95320
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.361
_diffrn_reflns_theta_min         1.269
_exptl_absorpt_coefficient_mu    12.112
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.3795
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_description       needle
_exptl_crystal_F_000             3591
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.037
_refine_diff_density_max         1.745
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details
;
 Flack x determined using 1331 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.006(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3994
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0300
_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)+(0.0169P)²+18.1930P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                3434
_reflns_number_total             3994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm502998w_si_002.cif
_cod_data_source_block           Cu_py_Au1
_cod_original_cell_volume        5843.5(2)
_cod_original_sg_symbol_Hall     'P 62 2c (0 0 1)'
_cod_database_code               4003425
_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.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/3'
'y, -x+y, z+2/3'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-x, -y, z'
'y, x, -z+2/3'
'-y, -x, -z+2/3'
'-x+y, y, -z'
'x, x-y, -z+1/3'
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
Au1 Au 0.65952(2) 0.31904(2) 0.5000 0.02825(12) Uani 1 2 d S T P
Au2 Au 1.0000 1.0000 0.5000 0.02869(16) Uani 1 4 d S T P
Au3 Au 0.66415(2) 0.33208(2) 0.6667 0.02730(12) Uani 1 2 d S T P
Au4 Au 1.0000 1.0000 0.6667 0.02983(16) Uani 1 4 d S T P
Cu1 Cu 0.82832(4) 0.65663(8) 0.5000 0.0315(3) Uani 1 2 d S T P
Cu2 Cu 0.5000 0.0000 0.5000 0.0198(4) Uani 1 4 d S T P
O1 O 0.3736(4) 0.0000 0.5000 0.0302(18) Uani 1 2 d DS T P
O2 O 0.7583(4) 0.6654(4) 0.9253(4) 0.0450(18) Uani 1 1 d D . .
N1 N 0.7562(3) 0.5125(5) 0.5000 0.043(3) Uani 1 2 d S TU P
N2 N 0.5619(2) 0.1239(5) 0.5000 0.024(2) Uani 1 2 d S T P
N3 N 0.9029(3) 0.8058(5) 0.5000 0.042(3) Uani 1 2 d S TU P
N4 N 0.4695(6) 0.2348(3) 0.6667 0.041(3) Uani 1 2 d S T P
N5 N 0.8589(6) 0.4294(3) 0.6667 0.050(3) Uani 1 2 d S T P
N6 N 0.8060(7) 0.9030(4) 0.6667 0.075(5) Uani 1 2 d S T P
N11 N 0.8159(5) 0.6593(4) 0.6035(3) 0.0323(15) Uani 1 1 d . . .
N12 N 0.7209(5) 0.6603(4) 0.4877(4) 0.0328(17) Uani 1 1 d . . .
N21 N 0.5000 0.0000 0.6039(4) 0.0191(18) Uani 1 2 d S T P
C1 C 0.7202(3) 0.4403(6) 0.5000 0.032(3) Uani 1 2 d S TU P
C2 C 0.5978(3) 0.1957(6) 0.5000 0.025(2) Uani 1 2 d S T P
C3 C 0.9384(3) 0.8767(6) 0.5000 0.035(3) Uani 1 2 d S TU P
C4 C 0.5413(6) 0.2706(3) 0.6667 0.030(3) Uani 1 2 d S T P
C5 C 0.7878(7) 0.3939(3) 0.6667 0.035(3) Uani 1 2 d S T P
C6 C 0.8771(7) 0.9386(3) 0.6667 0.043(3) Uani 1 2 d S T P
C12 C 0.8725(7) 0.7236(5) 0.6409(4) 0.042(2) Uani 1 1 d . . .
H12 H 0.9208 0.7658 0.6187 0.050 Uiso 1 1 calc R U .
C13 C 0.8641(6) 0.7312(6) 0.7097(5) 0.045(2) Uani 1 1 d . . .
H13 H 0.9051 0.7777 0.7344 0.054 Uiso 1 1 calc R U .
C14 C 0.7942(7) 0.6693(7) 0.7416(5) 0.047(3) Uani 1 1 d . . .
H14 H 0.7864 0.6728 0.7890 0.057 Uiso 1 1 calc R U .
C15 C 0.7365(7) 0.6032(7) 0.7049(5) 0.048(3) Uani 1 1 d . . .
H15 H 0.6885 0.5597 0.7264 0.057 Uiso 1 1 calc R U .
C16 C 0.7487(6) 0.6002(6) 0.6359(5) 0.039(2) Uani 1 1 d . . .
H16 H 0.7077 0.5544 0.6104 0.047 Uiso 1 1 calc R U .
C17 C 0.6631(6) 0.6096(5) 0.4413(5) 0.039(2) Uani 1 1 d . . .
H17 H 0.6726 0.5707 0.4170 0.047 Uiso 1 1 calc R U .
C18 C 0.5916(7) 0.6123(6) 0.4282(5) 0.043(3) Uani 1 1 d . . .
H18 H 0.5525 0.5764 0.3953 0.052 Uiso 1 1 calc R U .
C19 C 0.5779(7) 0.6687(6) 0.4640(5) 0.050(3) Uani 1 1 d . . .
H19 H 0.5292 0.6722 0.4559 0.060 Uiso 1 1 calc R U .
C20 C 0.6350(7) 0.7192(6) 0.5112(6) 0.045(3) Uani 1 1 d . . .
H20 H 0.6263 0.7580 0.5363 0.054 Uiso 1 1 calc R U .
C21 C 0.7053(7) 0.7132(6) 0.5219(5) 0.040(2) Uani 1 1 d . . .
H21 H 0.7444 0.7483 0.5552 0.048 Uiso 1 1 calc R U .
C22 C 0.4993(6) 0.0615(5) 0.6392(4) 0.0272(18) Uani 1 1 d . . .
H22 H 0.4982 0.1053 0.6149 0.033 Uiso 1 1 calc R U .
C23 C 0.5002(7) 0.0640(6) 0.7093(4) 0.038(2) Uani 1 1 d . . .
H23 H 0.5009 0.1091 0.7328 0.045 Uiso 1 1 calc R U .
C24 C 0.5000 0.0000 0.7445(6) 0.048(4) Uani 1 2 d S T P
H24 H 0.5000 0.0000 0.7928 0.057 Uiso 1 2 calc R U P
H1A H 0.349(3) 0.024(3) 0.529(3) 0.06(2) Uiso 1 1 d D U .
H2A H 0.803(4) 0.719(2) 0.939(4) 0.06(2) Uiso 1 1 d D U .
H2B H 0.766(3) 0.623(2) 0.945(4) 0.06(2) Uiso 1 1 d D U .
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
C1 Au1 C2 180.00(2) . .
C1 Au1 Au3 86.345(7) . 4_654
C2 Au1 Au3 93.655(7) . 4_654
C1 Au1 Au3 86.345(7) . .
C2 Au1 Au3 93.655(7) . .
Au3 Au1 Au3 172.690(14) 4_654 .
C3 Au2 C3 180.0 . 6_676
C3 Au2 Au4 90.0 . 3_564
C3 Au2 Au4 90.0 6_676 3_564
C3 Au2 Au4 90.0 . .
C3 Au2 Au4 90.0 6_676 .
Au4 Au2 Au4 180.0 3_564 .
C4 Au3 C5 180.00(2) . .
C4 Au3 Au1 88.702(6) . .
C5 Au3 Au1 91.298(6) . .
C4 Au3 Au1 88.701(6) . 5_665
C5 Au3 Au1 91.299(6) . 5_665
Au1 Au3 Au1 177.403(12) . 5_665
C6 Au4 C6 180.0 7_766 .
C6 Au4 Au2 90.0 7_766 .
C6 Au4 Au2 90.0 . .
C6 Au4 Au2 90.0 7_766 2_655
C6 Au4 Au2 90.0 . 2_655
Au2 Au4 Au2 180.0 . 2_655
N12 Cu1 N12 176.7(4) . 11_656
N12 Cu1 N11 90.3(3) . 11_656
N12 Cu1 N11 89.7(3) 11_656 11_656
N12 Cu1 N11 89.7(3) . .
N12 Cu1 N11 90.3(3) 11_656 .
N11 Cu1 N11 177.6(4) 11_656 .
N12 Cu1 N1 91.65(18) . .
N12 Cu1 N1 91.65(18) 11_656 .
N11 Cu1 N1 91.19(19) 11_656 .
N11 Cu1 N1 91.19(19) . .
N12 Cu1 N3 88.35(18) . .
N12 Cu1 N3 88.35(18) 11_656 .
N11 Cu1 N3 88.81(19) 11_656 .
N11 Cu1 N3 88.81(19) . .
N1 Cu1 N3 180.0 . .
N2 Cu2 N2 180.0 6_556 .
N2 Cu2 N21 90.000(1) 6_556 .
N2 Cu2 N21 90.000(1) . .
N2 Cu2 N21 90.000(1) 6_556 6_556
N2 Cu2 N21 90.000(1) . 6_556
N21 Cu2 N21 180.0 . 6_556
N2 Cu2 O1 90.0 6_556 8_655
N2 Cu2 O1 90.000(1) . 8_655
N21 Cu2 O1 90.000(1) . 8_655
N21 Cu2 O1 90.000(1) 6_556 8_655
N2 Cu2 O1 90.000(1) 6_556 .
N2 Cu2 O1 90.000(1) . .
N21 Cu2 O1 90.000(1) . .
N21 Cu2 O1 90.000(1) 6_556 .
O1 Cu2 O1 180.0 8_655 .
Cu2 O1 H1A 135(4) . .
H2A O2 H2B 110(6) . .
C1 N1 Cu1 180.0 . .
C2 N2 Cu2 180.0(7) . .
C3 N3 Cu1 180.0 . .
C16 N11 C12 117.3(8) . .
C16 N11 Cu1 121.5(6) . .
C12 N11 Cu1 121.1(6) . .
C21 N12 C17 117.4(9) . .
C21 N12 Cu1 122.5(7) . .
C17 N12 Cu1 120.0(6) . .
C22 N21 C22 117.7(9) . 8_655
C22 N21 Cu2 121.2(5) . .
C22 N21 Cu2 121.2(5) 8_655 .
N1 C1 Au1 180.0(9) . .
N2 C2 Au1 180.0(8) . .
N3 C3 Au2 180.0 . .
N4 C4 Au3 180.0 . .
N5 C5 Au3 180.0 . .
N6 C6 Au4 180.0 . .
N11 C12 C13 123.3(10) . .
N11 C12 H12 118.3 . .
C13 C12 H12 118.3 . .
C12 C13 C14 118.0(10) . .
C12 C13 H13 121.0 . .
C14 C13 H13 121.0 . .
C15 C14 C13 119.7(9) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C14 C15 C16 119.0(11) . .
C14 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
N11 C16 C15 122.6(10) . .
N11 C16 H16 118.7 . .
C15 C16 H16 118.7 . .
N12 C17 C18 122.6(9) . .
N12 C17 H17 118.7 . .
C18 C17 H17 118.7 . .
C17 C18 C19 118.4(11) . .
C17 C18 H18 120.8 . .
C19 C18 H18 120.8 . .
C20 C19 C18 119.4(11) . .
C20 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
C19 C20 C21 119.3(10) . .
C19 C20 H20 120.4 . .
C21 C20 H20 120.4 . .
N12 C21 C20 122.8(10) . .
N12 C21 H21 118.6 . .
C20 C21 H21 118.6 . .
N21 C22 C23 122.7(7) . .
N21 C22 H22 118.6 . .
C23 C22 H22 118.6 . .
C24 C23 C22 118.7(8) . .
C24 C23 H23 120.6 . .
C22 C23 H23 120.6 . .
C23 C24 C23 119.4(12) 8_655 .
C23 C24 H24 120.3 8_655 .
C23 C24 H24 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 1.946(10) .
Au1 C2 1.980(9) .
Au1 Au3 3.28230(7) 4_654
Au1 Au3 3.28235(6) .
Au2 C3 1.979(10) .
Au2 C3 1.979(10) 6_676
Au2 Au4 3.27544(6) 3_564
Au2 Au4 3.27548(6) .
Au3 C4 1.972(10) .
Au3 C5 1.983(11) .
Au3 Au1 3.28240(6) 5_665
Au4 C6 1.972(11) 7_766
Au4 C6 1.972(11) .
Au4 Au2 3.27553(6) 2_655
Cu1 N12 2.039(8) .
Cu1 N12 2.039(8) 11_656
Cu1 N11 2.049(6) 11_656
Cu1 N11 2.049(6) .
Cu1 N1 2.313(9) .
Cu1 N3 2.393(9) .
Cu2 N2 1.988(8) 6_556
Cu2 N2 1.988(8) .
Cu2 N21 2.042(9) .
Cu2 N21 2.042(9) 6_556
Cu2 O1 2.342(8) 8_655
Cu2 O1 2.342(8) .
O1 H1A 0.9584(14) .
O2 H2A 0.9584(15) .
O2 H2B 0.9584(14) .
N1 C1 1.158(13) .
N2 C2 1.152(12) .
N3 C3 1.139(13) .
N4 C4 1.151(13) .
N5 C5 1.141(14) .
N6 C6 1.142(15) .
N11 C16 1.339(11) .
N11 C12 1.345(11) .
N12 C21 1.335(11) .
N12 C17 1.362(11) .
N21 C22 1.339(9) .
N21 C22 1.339(9) 8_655
C12 C13 1.377(13) .
C12 H12 0.9500 .
C13 C14 1.378(14) .
C13 H13 0.9500 .
C14 C15 1.363(15) .
C14 H14 0.9500 .
C15 C16 1.380(13) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.376(14) .
C17 H17 0.9500 .
C18 C19 1.384(14) .
C18 H18 0.9500 .
C19 C20 1.365(15) .
C19 H19 0.9500 .
C20 C21 1.377(15) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.379(11) .
C22 H22 0.9500 .
C23 C24 1.370(11) .
C23 H23 0.9500 .
C24 C23 1.370(11) 8_655
C24 H24 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12 N3 0.95 2.52 3.073(9) 117.3 .
C16 H16 N1 0.95 2.61 3.166(10) 117.7 .
O1 H1A O2 0.9584(14) 1.897(17) 2.828(8) 163(5) 4_654
O2 H2A N6 0.9584(15) 2.12(3) 3.024(11) 157(7) 2_655
O2 H2B N4 0.9584(14) 2.011(18) 2.957(9) 169(7) 5_665
