#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:39:37 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256088 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704928.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_7704928
loop_
_publ_author_name
'Hu, Fei-Long'
'Qin, Zhen'
'Wang, Meng-Fan'
'Kang, Xue Wan'
'Qin, Yong-Li'
'Wang, Yong'
'Chen, Shu-Li'
'Young, David James'
'Mi, Yan'
_publ_section_title
;
 Modulating the regioselectivity of solid-state photodimerization in
 coordination polymer crystals.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10858
_journal_page_last               10865
_journal_paper_doi               10.1039/d0dt02038a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C56 H44 N8 O12 S2 Zn2'
_chemical_formula_weight         1215.85
_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_method           SHELXL-2018/3
_audit_update_record
;
2020-06-05 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                99.4460(10)
_cell_angle_beta                 103.6800(10)
_cell_angle_gamma                92.4660(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7635(4)
_cell_length_b                   9.9015(5)
_cell_length_c                   14.6288(7)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.40
_cell_volume                     1212.19(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_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  0.0350
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20636
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.372
_diffrn_reflns_theta_min         2.093
_exptl_absorpt_coefficient_mu    1.155
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0369
_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)+(0.0301P)²+1.5130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0908
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5436
_reflns_number_total             6029
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02038a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7704924--7704929.cif.'
_cod_database_code               7704928
_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_min   0.846
_shelx_estimated_absorpt_t_max   0.893
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
Zn1 Zn 0.19092(3) 0.60935(2) 0.59113(2) 0.01563(8) Uani 1 1 d . . . . .
N1 N 0.4256(2) 0.61810(18) 0.68345(12) 0.0163(3) Uani 1 1 d . . . . .
N2 N 0.5781(2) 0.65075(18) 0.68573(12) 0.0176(3) Uani 1 1 d . . . . .
H2A H 0.605958 0.686601 0.637221 0.021 Uiso 1 1 d R U . . .
N3 N 0.2880(2) 0.71997(18) 0.50166(12) 0.0175(3) Uani 1 1 d . . . . .
N4 N 1.0255(2) 1.20208(19) -0.30362(12) 0.0186(4) Uani 1 1 d . . . . .
H4A H 1.060120 1.232932 -0.344642 0.022 Uiso 1 1 d R U . . .
O1 O -0.1548(2) 0.7708(2) 0.44606(13) 0.0382(5) Uani 1 1 d . . . . .
O2 O 0.02359(19) 0.74255(17) 0.59277(12) 0.0257(3) Uani 1 1 d . . . . .
O3 O -0.24904(19) 0.76291(17) 0.58553(11) 0.0237(3) Uani 1 1 d . . . . .
O4 O 0.14845(18) 0.53806(17) 0.70684(11) 0.0214(3) Uani 1 1 d . . . . .
O5 O 0.25835(19) 0.49631(18) 0.85351(11) 0.0255(4) Uani 1 1 d . . . . .
O6 O 0.1665(3) 0.44198(18) 0.49325(13) 0.0385(5) Uani 1 1 d . . . . .
S1 S -0.13824(6) 0.70979(5) 0.53081(3) 0.01503(11) Uani 1 1 d . . . . .
C1 C 0.9660(3) 1.2862(2) -0.24207(15) 0.0195(4) Uani 1 1 d . . . . .
H1 H 0.966748 1.379545 -0.244152 0.023 Uiso 1 1 calc R U . . .
C2 C 0.9039(3) 1.2347(2) -0.17592(15) 0.0183(4) Uani 1 1 d . . . . .
H2 H 0.862206 1.293252 -0.133357 0.022 Uiso 1 1 calc R U . . .
C3 C 0.9030(2) 1.0941(2) -0.17217(14) 0.0151(4) Uani 1 1 d . . . . .
C4 C 0.9643(3) 1.0102(2) -0.23912(15) 0.0182(4) Uani 1 1 d . . . . .
H4 H 0.964276 0.916150 -0.239578 0.022 Uiso 1 1 calc R U . . .
C5 C 1.0245(3) 1.0668(2) -0.30406(15) 0.0201(4) Uani 1 1 d . . . . .
H5 H 1.064761 1.010888 -0.348677 0.024 Uiso 1 1 calc R U . . .
C6 C 0.8430(2) 1.0315(2) -0.10265(15) 0.0180(4) Uani 1 1 d . . . . .
H6 H 0.851038 0.937721 -0.105068 0.022 Uiso 1 1 calc R U . . .
C7 C 0.7776(2) 1.0961(2) -0.03579(14) 0.0169(4) Uani 1 1 d . . . . .
H7 H 0.767743 1.189563 -0.034071 0.020 Uiso 1 1 calc R U . . .
C8 C 0.7201(2) 1.0336(2) 0.03485(14) 0.0159(4) Uani 1 1 d . . . . .
C9 C 0.7164(3) 0.8923(2) 0.03561(15) 0.0183(4) Uani 1 1 d . . . . .
H9 H 0.751310 0.834336 -0.010572 0.022 Uiso 1 1 calc R U . . .
C10 C 0.6616(3) 0.8379(2) 0.10400(15) 0.0183(4) Uani 1 1 d . . . . .
H10 H 0.660897 0.743778 0.103380 0.022 Uiso 1 1 calc R U . . .
C11 C 0.6071(2) 0.9214(2) 0.17419(14) 0.0162(4) Uani 1 1 d . . . . .
C12 C 0.6102(3) 1.0628(2) 0.17351(15) 0.0210(4) Uani 1 1 d . . . . .
H12 H 0.574743 1.120676 0.219482 0.025 Uiso 1 1 calc R U . . .
C13 C 0.6658(3) 1.1172(2) 0.10496(15) 0.0207(4) Uani 1 1 d . . . . .
H13 H 0.666914 1.211301 0.105630 0.025 Uiso 1 1 calc R U . . .
C14 C 0.5493(3) 0.8575(2) 0.24442(15) 0.0184(4) Uani 1 1 d . . . . .
H14 H 0.562166 0.764469 0.242740 0.022 Uiso 1 1 calc R U . . .
C15 C 0.4803(2) 0.9182(2) 0.31059(14) 0.0177(4) Uani 1 1 d . . . . .
H15 H 0.470353 1.011985 0.314760 0.021 Uiso 1 1 calc R U . . .
C16 C 0.4190(2) 0.8488(2) 0.37717(14) 0.0156(4) Uani 1 1 d . . . . .
C17 C 0.4405(3) 0.7118(2) 0.38536(15) 0.0214(4) Uani 1 1 d . . . . .
H17 H 0.499491 0.660731 0.349273 0.026 Uiso 1 1 calc R U . . .
C18 C 0.3740(3) 0.6532(2) 0.44703(16) 0.0232(5) Uani 1 1 d . . . . .
H18 H 0.389482 0.561817 0.451205 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2710(2) 0.8526(2) 0.49616(15) 0.0182(4) Uani 1 1 d . . . . .
H19 H 0.213999 0.901631 0.534547 0.022 Uiso 1 1 calc R U . . .
C20 C 0.3341(2) 0.9197(2) 0.43621(14) 0.0166(4) Uani 1 1 d . . . . .
H20 H 0.320015 1.012059 0.435231 0.020 Uiso 1 1 calc R U . . .
C21 C 0.2644(3) 0.5317(2) 0.77743(15) 0.0177(4) Uani 1 1 d . . . . .
C22 C 0.4228(2) 0.5734(2) 0.76395(14) 0.0156(4) Uani 1 1 d . . . . .
C23 C 0.5779(2) 0.5762(2) 0.82183(14) 0.0153(4) Uani 1 1 d . . . . .
C24 C 0.6478(3) 0.5435(2) 0.91200(15) 0.0184(4) Uani 1 1 d . . . . .
H24 H 0.586533 0.509965 0.948629 0.022 Uiso 1 1 calc R U . . .
C25 C 0.8089(3) 0.5629(2) 0.94388(16) 0.0223(4) Uani 1 1 d . . . . .
H25 H 0.856813 0.544351 1.003861 0.027 Uiso 1 1 calc R U . . .
C26 C 0.9046(3) 0.6105(2) 0.88756(16) 0.0222(4) Uani 1 1 d . . . . .
H26 H 1.013489 0.620966 0.911245 0.027 Uiso 1 1 calc R U . . .
C27 C 0.8401(3) 0.6414(2) 0.79902(16) 0.0197(4) Uani 1 1 d . . . . .
H27 H 0.902611 0.670839 0.761637 0.024 Uiso 1 1 calc R U . . .
C28 C 0.6754(2) 0.6263(2) 0.76801(14) 0.0163(4) 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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O6 Zn1 O2 123.22(8) . . ?
O6 Zn1 O4 103.69(7) . . ?
O2 Zn1 O4 91.98(7) . . ?
O6 Zn1 N3 89.04(7) . . ?
O2 Zn1 N3 89.91(7) . . ?
O4 Zn1 N3 163.30(7) . . ?
O6 Zn1 N1 106.57(8) . . ?
O2 Zn1 N1 130.16(7) . . ?
O4 Zn1 N1 77.58(6) . . ?
N3 Zn1 N1 88.55(7) . . ?
C22 N1 N2 107.56(17) . . ?
C22 N1 Zn1 111.55(13) . . ?
N2 N1 Zn1 140.85(13) . . ?
N1 N2 C28 110.76(17) . . ?
C19 N3 C18 116.89(18) . . ?
C19 N3 Zn1 125.02(14) . . ?
C18 N3 Zn1 118.08(14) . . ?
C1 N4 C5 121.91(18) . . ?
S1 O2 Zn1 121.98(10) . . ?
C21 O4 Zn1 119.00(13) . . ?
S1 O6 Zn1 147.52(13) 2_566 . ?
O1 S1 O3 110.35(10) . . ?
O1 S1 O2 110.36(11) . . ?
O3 S1 O2 108.34(10) . . ?
O1 S1 O6 111.75(12) . 2_566 ?
O3 S1 O6 108.73(11) . 2_566 ?
O2 S1 O6 107.20(11) . 2_566 ?
N4 C1 C2 120.0(2) . . ?
C1 C2 C3 120.27(19) . . ?
C4 C3 C2 117.47(18) . . ?
C4 C3 C6 118.72(18) . . ?
C2 C3 C6 123.81(18) . . ?
C5 C4 C3 119.91(19) . . ?
N4 C5 C4 120.40(19) . . ?
C7 C6 C3 126.22(19) . . ?
C6 C7 C8 126.10(19) . . ?
C13 C8 C9 117.91(18) . . ?
C13 C8 C7 119.21(18) . . ?
C9 C8 C7 122.88(18) . . ?
C10 C9 C8 120.85(19) . . ?
C9 C10 C11 121.31(19) . . ?
C10 C11 C12 118.01(18) . . ?
C10 C11 C14 118.77(19) . . ?
C12 C11 C14 123.22(19) . . ?
C13 C12 C11 120.55(19) . . ?
C12 C13 C8 121.37(19) . . ?
C15 C14 C11 127.1(2) . . ?
C14 C15 C16 125.2(2) . . ?
C20 C16 C17 116.77(18) . . ?
C20 C16 C15 119.95(19) . . ?
C17 C16 C15 123.29(19) . . ?
C18 C17 C16 119.50(19) . . ?
N3 C18 C17 123.8(2) . . ?
N3 C19 C20 123.11(19) . . ?
C19 C20 C16 119.86(19) . . ?
O5 C21 O4 127.1(2) . . ?
O5 C21 C22 118.12(19) . . ?
O4 C21 C22 114.81(18) . . ?
N1 C22 C23 110.50(18) . . ?
N1 C22 C21 116.98(18) . . ?
C23 C22 C21 132.52(18) . . ?
C24 C23 C28 119.28(19) . . ?
C24 C23 C22 136.43(19) . . ?
C28 C23 C22 104.29(17) . . ?
C25 C24 C23 117.9(2) . . ?
C24 C25 C26 121.7(2) . . ?
C27 C26 C25 121.6(2) . . ?
C26 C27 C28 116.6(2) . . ?
N2 C28 C27 130.33(19) . . ?
N2 C28 C23 106.88(18) . . ?
C27 C28 C23 122.77(19) . . ?
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
Zn1 O6 1.9718(17) . ?
Zn1 O2 2.0157(16) . ?
Zn1 O4 2.0420(15) . ?
Zn1 N3 2.1338(17) . ?
Zn1 N1 2.1665(18) . ?
N1 C22 1.329(3) . ?
N1 N2 1.353(2) . ?
N2 C28 1.365(3) . ?
N3 C19 1.341(3) . ?
N3 C18 1.341(3) . ?
N4 C1 1.337(3) . ?
N4 C5 1.338(3) . ?
O1 S1 1.4462(16) . ?
O2 S1 1.4812(17) . ?
O3 S1 1.4607(16) . ?
O4 C21 1.278(3) . ?
O5 C21 1.232(3) . ?
O6 S1 1.4821(18) 2_566 ?
C1 C2 1.371(3) . ?
C2 C3 1.402(3) . ?
C3 C4 1.399(3) . ?
C3 C6 1.458(3) . ?
C4 C5 1.372(3) . ?
C6 C7 1.336(3) . ?
C7 C8 1.461(3) . ?
C8 C13 1.396(3) . ?
C8 C9 1.400(3) . ?
C9 C10 1.380(3) . ?
C10 C11 1.398(3) . ?
C11 C12 1.401(3) . ?
C11 C14 1.464(3) . ?
C12 C13 1.385(3) . ?
C14 C15 1.335(3) . ?
C15 C16 1.465(3) . ?
C16 C20 1.394(3) . ?
C16 C17 1.398(3) . ?
C17 C18 1.372(3) . ?
C19 C20 1.381(3) . ?
C21 C22 1.498(3) . ?
C22 C23 1.417(3) . ?
C23 C24 1.412(3) . ?
C23 C28 1.416(3) . ?
C24 C25 1.373(3) . ?
C25 C26 1.423(3) . ?
C26 C27 1.375(3) . ?
C27 C28 1.400(3) . ?
