#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:45:10 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195070 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/22/7042213.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_7042213
loop_
_publ_author_name
'Yang, Xiao-Dong'
'Sun, Li'
'Chen, Cheng'
'Zhang, Ya-Jun'
'Zhang, Jie'
_publ_section_title
;
 Anion-controlled photochromism of two bipyridinium-based coordination
 polymers and nondestructive luminescence readout.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4366
_journal_page_last               4372
_journal_paper_doi               10.1039/c7dt00452d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C38 H46 N4 O26 S2 Zn3'
_chemical_formula_sum            'C38 H46 N4 O26 S2 Zn3'
_chemical_formula_weight         1235.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-02-24 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.991(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.5122(6)
_cell_length_b                   11.1716(2)
_cell_length_c                   18.7315(3)
_cell_measurement_reflns_used    5451
_cell_measurement_temperature    298
_cell_measurement_theta_max      71.1800
_cell_measurement_theta_min      3.1530
_cell_volume                     4947.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9527
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.233
_diffrn_reflns_theta_min         3.739
_exptl_absorpt_coefficient_mu    3.303
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4661
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0624P)²+3.7954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4101
_reflns_number_total             4661
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00452d2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7042213--7042214.cif.'
_cod_original_cell_volume        4946.96(19)
_cod_database_code               7042213
_shelx_shelxl_version_number     2016/6
_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'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Zn1 Zn 0.11196(2) 0.41626(3) 0.14230(2) 0.02912(11) Uani 1 1 d . . .
Zn2 Zn 0.000000 -0.16840(5) -0.250000 0.03610(14) Uani 1 2 d S T P
S1 S -0.24407(2) 0.12247(6) 0.15968(4) 0.03118(15) Uani 1 1 d . . .
O1 O -0.01076(8) 0.36880(16) 0.06849(11) 0.0343(4) Uani 1 1 d . . .
O2 O 0.05572(8) 0.30793(18) 0.05033(13) 0.0417(4) Uani 1 1 d . . .
O3 O -0.04941(8) -0.11555(17) -0.21197(12) 0.0380(4) Uani 1 1 d . . .
O4 O 0.02685(9) -0.0046(2) -0.14851(14) 0.0505(5) Uani 1 1 d . . .
O5 O -0.23818(9) -0.00744(17) 0.16141(15) 0.0476(5) Uani 1 1 d . . .
O6 O -0.22804(10) 0.1632(2) 0.24516(13) 0.0499(5) Uani 1 1 d . . .
O7 O -0.30327(8) 0.15682(19) 0.09616(14) 0.0481(5) Uani 1 1 d . . .
O8 O -0.20785(9) 0.1790(2) 0.13666(14) 0.0524(5) Uani 1 1 d . . .
N1 N -0.15961(8) -0.03513(18) -0.03305(13) 0.0286(4) Uani 1 1 d . . .
N2 N -0.11092(10) -0.4422(2) 0.28812(15) 0.0364(5) Uani 1 1 d . . .
C1 C 0.00703(10) 0.3010(2) 0.03560(14) 0.0286(5) Uani 1 1 d . . .
C2 C -0.03001(10) 0.2026(2) -0.02535(14) 0.0273(5) Uani 1 1 d . . .
C3 C -0.01135(10) 0.1367(2) -0.06755(15) 0.0290(5) Uani 1 1 d . . .
H3 H 0.023845 0.155920 -0.059206 0.035 Uiso 1 1 calc R U .
C4 C -0.04329(10) 0.0431(2) -0.12170(14) 0.0282(5) Uani 1 1 d . . .
C5 C -0.01980(11) -0.0281(2) -0.16265(15) 0.0324(5) Uani 1 1 d . . .
C6 C -0.09515(10) 0.0149(2) -0.13437(14) 0.0274(5) Uani 1 1 d . . .
H6 H -0.117548 -0.048341 -0.172121 0.033 Uiso 1 1 calc R U .
C7 C -0.11397(9) 0.0798(2) -0.09153(14) 0.0247(4) Uani 1 1 d . . .
C8 C -0.08136(10) 0.1738(2) -0.03738(14) 0.0268(5) Uani 1 1 d . . .
H8 H -0.094337 0.218502 -0.008493 0.032 Uiso 1 1 calc R U .
C9 C -0.16932(10) 0.0483(2) -0.10284(15) 0.0288(5) Uani 1 1 d . . .
H9A H -0.187857 0.122222 -0.101266 0.035 Uiso 1 1 calc R U .
H9B H -0.194837 0.009827 -0.159638 0.035 Uiso 1 1 calc R U .
C10 C -0.16079(13) 0.0043(2) 0.03327(18) 0.0385(6) Uani 1 1 d . . .
H10 H -0.168694 0.086295 0.035592 0.046 Uiso 1 1 calc R U .
C11 C -0.14802(13) -0.1504(2) -0.03721(18) 0.0410(6) Uani 1 1 d . . .
H11 H -0.147440 -0.177508 -0.084784 0.049 Uiso 1 1 calc R U .
C12 C -0.15082(14) -0.0713(2) 0.09809(19) 0.0425(6) Uani 1 1 d . . .
H12 H -0.152245 -0.041893 0.144431 0.051 Uiso 1 1 calc R U .
C13 C -0.13704(14) -0.2294(3) 0.0263(2) 0.0456(7) Uani 1 1 d . . .
H13 H -0.128319 -0.310392 0.022962 0.055 Uiso 1 1 calc R U .
C14 C -0.13861(12) -0.1912(2) 0.09567(18) 0.0362(6) Uani 1 1 d . . .
C15 C -0.12731(12) -0.2756(2) 0.16478(18) 0.0389(6) Uani 1 1 d . . .
C16 C -0.15493(13) -0.2645(3) 0.20643(18) 0.0407(6) Uani 1 1 d . . .
H16 H -0.179684 -0.199021 0.193800 0.049 Uiso 1 1 calc R U .
C17 C -0.08956(15) -0.3704(3) 0.1898(2) 0.0556(9) Uani 1 1 d . . .
H17 H -0.068558 -0.379506 0.164754 0.067 Uiso 1 1 calc R U .
C18 C -0.14610(13) -0.3493(2) 0.26623(18) 0.0400(6) Uani 1 1 d . . .
H18 H -0.165933 -0.341405 0.293215 0.048 Uiso 1 1 calc R U .
C19 C -0.08258(15) -0.4505(3) 0.2503(2) 0.0525(8) Uani 1 1 d . . .
H19 H -0.056613 -0.514556 0.266264 0.063 Uiso 1 1 calc R U .
O1W O 0.11740(8) 0.29600(19) 0.23211(14) 0.0436(5) Uani 1 1 d D . .
O2W O 0.19284(9) 0.3783(2) 0.19007(16) 0.0512(5) Uani 1 1 d D . .
O3W O 0.11022(8) 0.51176(19) 0.04508(13) 0.0431(4) Uani 1 1 d D . .
O4W O -0.05047(9) -0.2956(2) -0.33601(14) 0.0500(5) Uani 1 1 d D . .
O5W O -0.16153(12) -0.3114(4) -0.43081(18) 0.0933(12) Uani 1 1 d D . .
H1WA H 0.096(2) 0.237(4) 0.213(4) 0.140 Uiso 1 1 d D U .
H2WA H 0.211(2) 0.321(4) 0.221(3) 0.140 Uiso 1 1 d D U .
H3WA H 0.1356(19) 0.561(4) 0.062(4) 0.140 Uiso 1 1 d D U .
H4WA H -0.040(3) -0.304(6) -0.369(3) 0.140 Uiso 1 1 d D U .
H5WA H -0.181(2) -0.275(5) -0.419(4) 0.140 Uiso 1 1 d D U .
H1WB H 0.1497(11) 0.274(6) 0.267(3) 0.140 Uiso 1 1 d D U .
H2WB H 0.209(2) 0.418(5) 0.174(4) 0.140 Uiso 1 1 d D U .
H3WB H 0.0795(13) 0.544(5) 0.023(4) 0.140 Uiso 1 1 d D U .
H4WB H -0.0848(6) -0.286(6) -0.362(4) 0.140 Uiso 1 1 d D U .
H5WB H -0.174(2) -0.313(6) -0.4821(11) 0.140 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O2 Zn1 O2W 115.52(10) . .
O2 Zn1 N2 136.81(9) . 2_565
O2W Zn1 N2 107.51(10) . 2_565
O2 Zn1 O3W 86.60(8) . .
O2W Zn1 O3W 87.58(9) . .
N2 Zn1 O3W 99.09(9) 2_565 .
O2 Zn1 O1W 88.11(8) . .
O2W Zn1 O1W 87.44(8) . .
N2 Zn1 O1W 90.28(9) 2_565 .
O3W Zn1 O1W 170.36(9) . .
O3 Zn2 O3 145.49(11) 2_554 .
O3 Zn2 O4W 104.72(8) 2_554 .
O3 Zn2 O4W 99.36(8) . .
O3 Zn2 O4W 99.36(8) 2_554 2_554
O3 Zn2 O4W 104.71(8) . 2_554
O4W Zn2 O4W 90.75(15) . 2_554
O3 Zn2 O4 58.26(7) 2_554 2_554
O3 Zn2 O4 94.59(7) . 2_554
O4W Zn2 O4 97.66(9) . 2_554
O4W Zn2 O4 157.42(7) 2_554 2_554
O3 Zn2 O4 94.59(7) 2_554 .
O3 Zn2 O4 58.25(7) . .
O4W Zn2 O4 157.41(7) . .
O4W Zn2 O4 97.66(9) 2_554 .
O4 Zn2 O4 82.46(12) 2_554 .
O3 Zn2 C5 120.19(8) 2_554 .
O3 Zn2 C5 29.78(8) . .
O4W Zn2 C5 129.01(8) . .
O4W Zn2 C5 103.60(9) 2_554 .
O4 Zn2 C5 87.31(8) 2_554 .
O4 Zn2 C5 28.49(7) . .
O3 Zn2 C5 29.78(8) 2_554 2_554
O3 Zn2 C5 120.19(8) . 2_554
O4W Zn2 C5 103.61(9) . 2_554
O4W Zn2 C5 129.01(8) 2_554 2_554
O4 Zn2 C5 28.50(7) 2_554 2_554
O4 Zn2 C5 87.32(8) . 2_554
C5 Zn2 C5 104.03(11) . 2_554
O5 S1 O8 110.10(13) . .
O5 S1 O6 108.79(13) . .
O8 S1 O6 110.22(12) . .
O5 S1 O7 110.06(13) . .
O8 S1 O7 109.15(13) . .
O6 S1 O7 108.50(14) . .
C1 O2 Zn1 119.13(16) . .
C5 O3 Zn2 99.84(15) . .
C5 O4 Zn2 80.85(16) . .
C10 N1 C11 120.3(2) . .
C10 N1 C9 121.2(2) . .
C11 N1 C9 118.5(2) . .
C18 N2 C19 117.4(2) . .
C18 N2 Zn1 121.03(18) . 2_545
C19 N2 Zn1 120.44(19) . 2_545
O1 C1 O2 123.9(2) . .
O1 C1 C2 120.6(2) . .
O2 C1 C2 115.5(2) . .
C3 C2 C8 119.4(2) . .
C3 C2 C1 119.3(2) . .
C8 C2 C1 121.3(2) . .
C4 C3 C2 120.9(2) . .
C3 C4 C6 119.6(2) . .
C3 C4 C5 118.5(2) . .
C6 C4 C5 121.8(2) . .
O4 C5 O3 121.0(2) . .
O4 C5 C4 121.0(2) . .
O3 C5 C4 118.0(2) . .
O4 C5 Zn2 70.66(15) . .
O3 C5 Zn2 50.37(12) . .
C4 C5 Zn2 168.23(18) . .
C7 C6 C4 119.8(2) . .
C6 C7 C8 119.8(2) . .
C6 C7 C9 120.4(2) . .
C8 C7 C9 119.8(2) . .
C2 C8 C7 120.4(2) . .
N1 C9 C7 110.68(18) . .
N1 C10 C12 121.3(2) . .
N1 C11 C13 120.8(2) . .
C10 C12 C14 119.7(2) . .
C11 C13 C14 120.2(3) . .
C12 C14 C13 117.7(2) . .
C12 C14 C15 121.3(2) . .
C13 C14 C15 121.0(2) . .
C16 C15 C17 117.0(3) . .
C16 C15 C14 121.2(2) . .
C17 C15 C14 121.8(2) . .
C18 C16 C15 119.4(3) . .
C19 C17 C15 120.2(3) . .
N2 C18 C16 123.2(2) . .
N2 C19 C17 122.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.9785(18) .
Zn1 O2W 1.998(2) .
Zn1 N2 2.060(2) 2_565
Zn1 O3W 2.087(2) .
Zn1 O1W 2.090(2) .
Zn2 O3 1.9906(18) 2_554
Zn2 O3 1.9907(18) .
Zn2 O4W 2.023(2) .
Zn2 O4W 2.023(2) 2_554
Zn2 O4 2.434(2) 2_554
Zn2 O4 2.434(2) .
Zn2 C5 2.547(2) .
Zn2 C5 2.547(2) 2_554
S1 O5 1.459(2) .
S1 O8 1.466(2) .
S1 O6 1.470(2) .
S1 O7 1.472(2) .
O1 C1 1.249(3) .
O2 C1 1.258(3) .
O3 C5 1.284(3) .
O4 C5 1.231(3) .
N1 C10 1.336(3) .
N1 C11 1.343(3) .
N1 C9 1.500(3) .
N2 C18 1.339(3) .
N2 C19 1.342(4) .
C1 C2 1.509(3) .
C2 C3 1.386(3) .
C2 C8 1.389(3) .
C3 C4 1.385(3) .
C4 C6 1.396(3) .
C4 C5 1.498(3) .
C6 C7 1.392(3) .
C7 C8 1.394(3) .
C7 C9 1.512(3) .
C10 C12 1.372(4) .
C11 C13 1.369(4) .
C12 C14 1.391(4) .
C13 C14 1.393(4) .
C14 C15 1.484(4) .
C15 C16 1.390(4) .
C15 C17 1.391(4) .
C16 C18 1.378(4) .
C17 C19 1.369(4) .
