#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:46:06 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229951 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/71/7047175.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_7047175
loop_
_publ_author_name
'Liu, Jian-Jun'
'Xiang, Zheng'
'Guan, Ying-Fang'
'Huang, Chang-Cang'
'Lin, Mei-Jin'
_publ_section_title
;
 Two novel donor-acceptor hybrid heterostructures with enhanced
 visible-light photocatalytic properties.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12041
_journal_page_last               12045
_journal_paper_doi               10.1039/c8dt02675k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C81 H72 Cu11 I13 N12 O20 Zn2'
_chemical_formula_sum            'C81 H72 Cu11 I13 N12 O20 Zn2'
_chemical_formula_weight         4012.88
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-28 deposited with the CCDC.
2018-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   18.893(3)
_cell_length_b                   18.893(3)
_cell_length_c                   26.092(5)
_cell_measurement_reflns_used    19380
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.490
_cell_measurement_theta_min      3.185
_cell_volume                     8066(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26076
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.184
_exptl_absorpt_coefficient_mu    6.362
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.478
_exptl_crystal_description       block
_exptl_crystal_F_000             5610
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.472
_refine_diff_density_min         -2.325
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4109
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0706
_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)+(0.1389P)²+144.1520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2315
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3203
_reflns_number_total             4109
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02675k2.cif
_cod_data_source_block           complex1
_cod_depositor_comments
'Adding full bibliography for 7047175--7047176.cif.'
_cod_original_cell_volume        8066(3)
_cod_database_code               7047175
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
I1 I 1.0000 1.0000 0.0000 0.0415(3) Uani 1 6 d S T P
I2 I 0.87316(5) 0.74372(4) 0.02719(3) 0.0634(3) Uani 1 1 d . . .
I3 I 0.91559(5) 0.84598(5) -0.13135(3) 0.0673(3) Uani 1 1 d . . .
Cu1 Cu 0.86566(13) 0.84404(14) -0.03747(8) 0.0952(6) Uani 1 1 d . . .
Cu2 Cu 1.0000 1.0000 0.1115(2) 0.1099(12) Uani 1 3 d S T P
Cu3 Cu 0.8209(4) 0.9095(4) -0.1123(2) 0.1312(18) Uani 0.5 1 d . . P
Zn1 Zn 0.3333 0.6667 0.32590(7) 0.0473(4) Uani 1 3 d S T P
C1 C 0.4694(6) 0.6569(6) 0.2924(4) 0.052(2) Uani 1 1 d . . .
C2 C 0.5310(5) 0.6767(5) 0.2507(3) 0.0414(17) Uani 1 1 d . . .
C3 C 0.5363(7) 0.7275(6) 0.2109(4) 0.053(2) Uani 1 1 d . . .
H3 H 0.5050 0.7529 0.2118 0.064 Uiso 1 1 calc R U .
C4 C 0.5878(7) 0.7411(6) 0.1695(4) 0.057(2) Uani 1 1 d . . .
H4 H 0.5898 0.7740 0.1424 0.068 Uiso 1 1 calc R U .
C5 C 0.6359(6) 0.7053(6) 0.1690(4) 0.052(2) Uani 1 1 d . . .
C6 C 0.6354(6) 0.6597(6) 0.2094(4) 0.051(2) Uani 1 1 d . . .
H6 H 0.6703 0.6384 0.2098 0.061 Uiso 1 1 calc R U .
C7 C 0.5824(6) 0.6450(6) 0.2505(4) 0.050(2) Uani 1 1 d . . .
H7 H 0.5819 0.6134 0.2779 0.061 Uiso 1 1 calc R U .
C8 C 0.6880(7) 0.7149(8) 0.1213(5) 0.071(3) Uani 1 1 d . . .
H8A H 0.7085 0.7688 0.1065 0.085 Uiso 1 1 calc R U .
H8B H 0.7343 0.7087 0.1307 0.085 Uiso 1 1 calc R U .
C9 C 0.6006(8) 0.6712(7) 0.0463(5) 0.069(3) Uani 1 1 d . . .
H9 H 0.6131 0.7252 0.0427 0.083 Uiso 1 1 calc R U .
C10 C 0.5461(7) 0.6132(7) 0.0134(4) 0.063(3) Uani 1 1 d . . .
H10 H 0.5210 0.6279 -0.0117 0.075 Uiso 1 1 calc R U .
C11 C 0.5279(6) 0.5314(6) 0.0172(3) 0.0457(19) Uani 1 1 d . . .
C12 C 0.5680(9) 0.5143(8) 0.0571(4) 0.067(3) Uani 1 1 d . . .
H12 H 0.5579 0.4612 0.0617 0.081 Uiso 1 1 calc R U .
C13 C 0.6215(10) 0.5753(9) 0.0891(5) 0.077(4) Uani 1 1 d . . .
H13 H 0.6478 0.5632 0.1148 0.093 Uiso 1 1 calc R U .
C14 C 0.6667 0.8333 -0.1667 0.046(3) Uani 1 2 d S . P
N1 N 0.6362(5) 0.6516(6) 0.0838(3) 0.057(2) Uani 1 1 d . . .
N2 N 0.7370(10) 0.8614(7) -0.1739(4) 0.094(4) Uani 1 1 d . . .
O1 O 0.3333 0.6667 0.4030(5) 0.068(3) Uani 1 3 d S T P
O2 O 0.4405(5) 0.7024(5) 0.2967(3) 0.0640(19) Uani 1 1 d . . .
O3 O 0.4520(6) 0.5950(6) 0.3199(3) 0.072(2) Uani 1 1 d . . .
O4 O 0.3729(7) 0.5447(7) 0.4104(3) 0.082(3) Uani 1 1 d D . .
H4A H 0.405(8) 0.554(12) 0.385(3) 0.123 Uiso 1 1 d D U .
H4B H 0.401(8) 0.538(12) 0.434(4) 0.123 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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
Cu2 I1 Cu2 180.0 . 10_775
Cu2 I1 Cu1 70.53(4) . 10_775
Cu2 I1 Cu1 109.47(4) 10_775 10_775
Cu2 I1 Cu1 70.53(4) . 11_565
Cu2 I1 Cu1 109.47(4) 10_775 11_565
Cu1 I1 Cu1 109.47(4) 10_775 11_565
Cu2 I1 Cu1 109.47(4) . 2_765
Cu2 I1 Cu1 70.53(4) 10_775 2_765
Cu1 I1 Cu1 70.53(4) 10_775 2_765
Cu1 I1 Cu1 180.0 11_565 2_765
Cu2 I1 Cu1 70.53(4) . 12_655
Cu2 I1 Cu1 109.47(4) 10_775 12_655
Cu1 I1 Cu1 109.47(4) 10_775 12_655
Cu1 I1 Cu1 109.47(4) 11_565 12_655
Cu1 I1 Cu1 70.53(4) 2_765 12_655
Cu2 I1 Cu1 109.47(4) . 3_675
Cu2 I1 Cu1 70.53(4) 10_775 3_675
Cu1 I1 Cu1 70.53(4) 10_775 3_675
Cu1 I1 Cu1 70.53(4) 11_565 3_675
Cu1 I1 Cu1 109.47(4) 2_765 3_675
Cu1 I1 Cu1 180.00(8) 12_655 3_675
Cu2 I1 Cu1 109.47(4) . .
Cu2 I1 Cu1 70.53(4) 10_775 .
Cu1 I1 Cu1 180.0 10_775 .
Cu1 I1 Cu1 70.53(4) 11_565 .
Cu1 I1 Cu1 109.47(4) 2_765 .
Cu1 I1 Cu1 70.53(4) 12_655 .
Cu1 I1 Cu1 109.47(4) 3_675 .
Cu3 I2 Cu1 104.57(17) 12_655 .
Cu3 I2 Cu1 62.17(15) 12_655 12_655
Cu1 I2 Cu1 81.30(10) . 12_655
Cu2 I3 Cu1 80.95(12) 10_775 .
Cu2 I3 Cu3 68.16(16) 10_775 .
Cu1 I3 Cu3 60.75(14) . .
Cu2 I3 Cu3 63.84(13) 10_775 2_765
Cu1 I3 Cu3 99.76(13) . 2_765
Cu3 I3 Cu3 130.5(3) . 2_765
I2 Cu1 I2 116.76(8) . 11_565
I2 Cu1 I3 117.89(9) . .
I2 Cu1 I3 116.15(9) 11_565 .
I2 Cu1 Cu3 164.06(19) . .
I2 Cu1 Cu3 58.01(14) 11_565 .
I3 Cu1 Cu3 60.22(14) . .
I2 Cu1 I1 100.45(7) . .
I2 Cu1 I1 100.18(7) 11_565 .
I3 Cu1 I1 99.96(7) . .
Cu3 Cu1 I1 95.40(17) . .
I3 Cu2 I3 116.06(8) 10_775 11_565
I3 Cu2 I3 116.05(8) 10_775 12_655
I3 Cu2 I3 116.05(8) 11_565 12_655
I3 Cu2 I1 101.61(11) 10_775 .
I3 Cu2 I1 101.61(11) 11_565 .
I3 Cu2 I1 101.61(11) 12_655 .
I3 Cu2 Cu3 57.12(12) 10_775 10_775
I3 Cu2 Cu3 167.4(2) 11_565 10_775
I3 Cu2 Cu3 64.04(12) 12_655 10_775
I1 Cu2 Cu3 90.43(16) . 10_775
I3 Cu2 Cu3 167.4(2) 10_775 12_655
I3 Cu2 Cu3 64.04(12) 11_565 12_655
I3 Cu2 Cu3 57.12(12) 12_655 12_655
I1 Cu2 Cu3 90.43(16) . 12_655
Cu3 Cu2 Cu3 119.994(5) 10_775 12_655
I3 Cu2 Cu3 64.04(12) 10_775 11_565
I3 Cu2 Cu3 57.12(12) 11_565 11_565
I3 Cu2 Cu3 167.4(2) 12_655 11_565
I1 Cu2 Cu3 90.43(16) . 11_565
Cu3 Cu2 Cu3 119.994(5) 10_775 11_565
Cu3 Cu2 Cu3 119.994(5) 12_655 11_565
N2 Cu3 I2 109.8(5) . 11_565
N2 Cu3 I3 101.2(5) . .
I2 Cu3 I3 116.7(2) 11_565 .
N2 Cu3 Cu1 134.5(4) . .
I2 Cu3 Cu1 59.83(14) 11_565 .
I3 Cu3 Cu1 59.03(13) . .
N2 Cu3 Cu2 130.9(5) . 10_775
I2 Cu3 Cu2 119.2(3) 11_565 10_775
I3 Cu3 Cu2 54.72(13) . 10_775
Cu1 Cu3 Cu2 73.97(19) . 10_775
N2 Cu3 I3 108.0(4) . 3_675
I2 Cu3 I3 116.8(2) 11_565 3_675
I3 Cu3 I3 102.9(2) . 3_675
Cu1 Cu3 I3 116.0(3) . 3_675
Cu2 Cu3 I3 52.12(13) 10_775 3_675
O2 Zn1 O2 105.6(3) . 2_665
O2 Zn1 O2 105.6(3) . 3_565
O2 Zn1 O2 105.6(3) 2_665 3_565
O2 Zn1 O1 113.1(3) . .
O2 Zn1 O1 113.1(3) 2_665 .
O2 Zn1 O1 113.1(3) 3_565 .
O2 C1 O3 126.3(10) . .
O2 C1 C2 116.8(9) . .
O3 C1 C2 117.0(9) . .
C7 C2 C3 118.5(9) . .
C7 C2 C1 121.6(9) . .
C3 C2 C1 119.8(9) . .
C2 C3 C4 120.9(9) . .
C5 C4 C3 119.3(9) . .
C6 C5 C4 120.4(9) . .
C6 C5 C8 120.3(10) . .
C4 C5 C8 119.2(10) . .
C5 C6 C7 119.9(9) . .
C2 C7 C6 120.7(9) . .
N1 C8 C5 108.4(9) . .
N1 C9 C10 121.2(10) . .
C9 C10 C11 120.5(10) . .
C10 C11 C12 115.9(10) . .
C10 C11 C11 122.4(11) . 10_665
C12 C11 C11 121.7(11) . 10_665
C13 C12 C11 120.6(10) . .
N1 C13 C12 120.9(11) . .
N2 C14 N2 180.0(8) . 16_664
C13 N1 C9 120.9(11) . .
C13 N1 C8 120.2(11) . .
C9 N1 C8 118.8(11) . .
C14 N2 Cu3 120.5(9) . .
C1 O2 Zn1 122.8(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu2 2.908(5) .
I1 Cu2 2.909(5) 10_775
I1 Cu1 2.933(2) 10_775
I1 Cu1 2.933(2) 11_565
I1 Cu1 2.933(2) 2_765
I1 Cu1 2.933(2) 12_655
I1 Cu1 2.933(2) 3_675
I1 Cu1 2.933(2) .
I2 Cu3 2.555(6) 12_655
I2 Cu1 2.594(2) .
I2 Cu1 2.605(2) 12_655
I3 Cu2 2.5767(14) 10_775
I3 Cu1 2.619(2) .
I3 Cu3 2.651(6) .
I3 Cu3 2.935(7) 2_765
Cu1 I2 2.605(2) 11_565
Cu1 Cu3 2.664(6) .
Cu2 I3 2.5767(14) 10_775
Cu2 I3 2.5767(14) 11_565
Cu2 I3 2.5767(14) 12_655
Cu2 Cu3 2.930(7) 10_775
Cu2 Cu3 2.930(7) 12_655
Cu2 Cu3 2.930(7) 11_565
Cu3 N2 2.118(13) .
Cu3 I2 2.555(6) 11_565
Cu3 Cu2 2.930(7) 10_775
Cu3 I3 2.935(7) 3_675
Zn1 O2 1.942(7) .
Zn1 O2 1.942(7) 2_665
Zn1 O2 1.942(7) 3_565
Zn1 O1 2.011(13) .
C1 O2 1.234(13) .
C1 O3 1.267(13) .
C1 C2 1.498(13) .
C2 C7 1.372(13) .
C2 C3 1.384(13) .
C3 C4 1.388(15) .
C4 C5 1.378(15) .
C5 C6 1.358(14) .
C5 C8 1.541(15) .
C6 C7 1.395(14) .
C8 N1 1.475(16) .
C9 N1 1.339(16) .
C9 C10 1.368(18) .
C10 C11 1.410(14) .
C11 C12 1.416(14) .
C11 C11 1.44(2) 10_665
C12 C13 1.372(19) .
C13 N1 1.332(16) .
C14 N2 1.173(18) .
C14 N2 1.173(18) 16_664
