#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:45:22 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/34/7703460.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_7703460
loop_
_publ_author_name
'Li, Xiao-Nan'
'Tu, Zu-Ming'
'Li, Li'
'Wang, Zhi-Hui'
'Zhang, Hong'
_publ_section_title
;
 A novel viologen-based coordination polymer with multi-stimuli responsive
 chromic properties: photochromism, thermochromism, chemochromism and
 electrochromism.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3228
_journal_page_last               3233
_journal_paper_doi               10.1039/c9dt04699b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C30 H24 N4 O15 Zn2'
_chemical_formula_weight         811.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-04-08 deposited with the CCDC.	2020-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                103.166(2)
_cell_angle_beta                 107.531(2)
_cell_angle_gamma                102.434(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4442(6)
_cell_length_b                   11.2777(5)
_cell_length_c                   14.8434(8)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.709
_cell_measurement_theta_min      2.819
_cell_volume                     1545.57(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28836
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.636
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5872
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0532P)²+1.4678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                4839
_reflns_number_total             5872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt04699b14.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703460.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7703460
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn -0.24526(3) 0.19891(3) 0.37854(2) 0.01922(11) Uani 1 1 d .
Zn2 Zn 1.23035(3) 0.79635(3) 1.12740(2) 0.01897(11) Uani 1 1 d .
O1 O -0.1875(2) 0.2985(2) 0.52325(14) 0.0245(4) Uani 1 1 d .
O2 O -0.4178(2) 0.14995(19) 0.57532(14) 0.0248(5) Uani 1 1 d .
O3 O 1.1767(2) 0.6971(2) 0.98500(15) 0.0276(5) Uani 1 1 d .
O4 O 1.3431(2) 0.9038(2) 0.77320(15) 0.0283(5) Uani 1 1 d .
O5 O -0.3530(2) 0.1185(2) 0.72241(15) 0.0287(5) Uani 1 1 d .
O6 O -0.1134(2) 0.0960(2) 0.40342(17) 0.0312(5) Uani 1 1 d .
O7 O 1.0801(2) 0.8805(2) 1.11382(18) 0.0332(5) Uani 1 1 d .
O8 O 1.3773(2) 0.9430(2) 1.11280(15) 0.0328(5) Uani 1 1 d .
O9 O -0.3489(3) 0.4006(2) 0.49692(17) 0.0400(6) Uani 1 1 d .
N1 N -0.2077(2) 0.3606(2) 0.81486(17) 0.0185(5) Uani 1 1 d .
O10 O 1.3846(3) 0.6642(3) 1.00349(17) 0.0390(6) Uani 1 1 d .
N2 N 1.2056(2) 0.6579(2) 0.68579(16) 0.0181(5) Uani 1 1 d .
O12 O 1.3585(3) 0.8914(2) 0.92197(16) 0.0418(6) Uani 1 1 d .
O13 O 0.0307(3) 0.1905(3) 0.3409(2) 0.0560(8) Uani 1 1 d .
O21 O -0.4302(3) 0.1025(3) 0.38620(17) 0.0480(7) Uani 1 1 d .
N4 N 0.2901(3) 0.1757(3) 0.5067(2) 0.0294(6) Uani 1 1 d .
O1W O 0.1754(4) 0.1490(3) 0.2083(3) 0.0601(8) Uani 1 1 d D
O20 O 0.9052(3) 0.7086(3) 1.0851(2) 0.0532(8) Uani 1 1 d .
N6 N 0.6311(3) 0.7113(2) 0.9336(2) 0.0302(6) Uani 1 1 d .
C2 C -0.3480(3) 0.1863(3) 0.6652(2) 0.0183(6) Uani 1 1 d .
C3 C 1.2444(3) 0.7008(3) 0.7852(2) 0.0169(5) Uani 1 1 d .
C4 C 1.2229(3) 0.6199(3) 0.8407(2) 0.0189(6) Uani 1 1 d .
C5 C -0.2536(3) 0.3237(3) 0.7152(2) 0.0166(5) Uani 1 1 d .
C6 C 1.3199(3) 0.8437(3) 0.8320(2) 0.0214(6) Uani 1 1 d .
C7 C 0.4968(3) 0.5016(3) 0.7639(2) 0.0273(7) Uani 1 1 d .
C8 C 0.9503(3) 0.8186(3) 1.0859(2) 0.0293(7) Uani 1 1 d .
C9 C 0.4224(3) 0.3879(3) 0.6739(2) 0.0268(7) Uani 1 1 d .
C10 C -0.2280(3) 0.4075(3) 0.6623(2) 0.0188(6) Uani 1 1 d .
C11 C 0.2916(4) 0.1660(3) 0.5955(3) 0.0359(8) Uani 1 1 d .
H11 H 0.2480 0.0876 0.5999 0.043 Uiso 1 1 calc R
C12 C -0.1406(3) 0.4848(3) 0.8662(2) 0.0237(6) Uani 1 1 d .
H12 H -0.1067 0.5103 0.9353 0.028 Uiso 1 1 calc R
C13 C -0.0094(3) 0.1076(3) 0.3754(2) 0.0285(7) Uani 1 1 d .
C14 C -0.2609(3) 0.3651(3) 0.5512(2) 0.0216(6) Uani 1 1 d .
C15 C -0.1630(3) 0.5366(3) 0.7165(2) 0.0246(6) Uani 1 1 d .
H15 H -0.1483 0.5964 0.6837 0.030 Uiso 1 1 calc R
C16 C 0.5907(3) 0.7282(3) 0.8437(3) 0.0327(7) Uani 1 1 d .
H16 H 0.6084 0.8107 0.8395 0.039 Uiso 1 1 calc R
C17 C 1.1435(3) 0.5321(3) 0.6377(2) 0.0232(6) Uani 1 1 d .
H17 H 1.1166 0.5026 0.5689 0.028 Uiso 1 1 calc R
C18 C 0.5236(3) 0.6258(3) 0.7579(3) 0.0317(7) Uani 1 1 d .
H18 H 0.4963 0.6392 0.6963 0.038 Uiso 1 1 calc R
C19 C 0.0670(4) 0.0078(3) 0.3878(3) 0.0341(7) Uani 1 1 d .
H19A H 0.0476 -0.0272 0.4379 0.041 Uiso 1 1 calc R
H19B H 0.0295 -0.0615 0.3255 0.041 Uiso 1 1 calc R
C20 C 1.1594(3) 0.4896(3) 0.7899(2) 0.0235(6) Uani 1 1 d .
H20 H 1.1444 0.4325 0.8248 0.028 Uiso 1 1 calc R
C21 C 1.1185(3) 0.4455(3) 0.6876(2) 0.0240(6) Uani 1 1 d .
H21A H 1.0749 0.3588 0.6529 0.029 Uiso 1 1 calc R
C22 C 0.3563(4) 0.2696(3) 0.6792(3) 0.0349(8) Uani 1 1 d .
H22 H 0.3564 0.2614 0.7401 0.042 Uiso 1 1 calc R
C23 C 0.8491(3) 0.8910(3) 1.0492(3) 0.0353(8) Uani 1 1 d .
H23A H 0.8766 0.9731 1.0996 0.042 Uiso 1 1 calc R
H23B H 0.8592 0.9074 0.9899 0.042 Uiso 1 1 calc R
C24 C -0.1206(3) 0.5759(3) 0.8188(2) 0.0253(6) Uani 1 1 d .
H24 H -0.0791 0.6621 0.8554 0.030 Uiso 1 1 calc R
C25 C 1.2685(3) 0.6657(3) 0.9531(2) 0.0211(6) Uani 1 1 d .
C26 C 0.5419(3) 0.4876(3) 0.8577(3) 0.0307(7) Uani 1 1 d .
H26 H 0.5271 0.4062 0.8641 0.037 Uiso 1 1 calc R
C27 C 0.6081(3) 0.5930(3) 0.9412(3) 0.0332(7) Uani 1 1 d .
H27 H 0.6373 0.5822 1.0036 0.040 Uiso 1 1 calc R
C28 C 0.4187(4) 0.3941(3) 0.5810(3) 0.0352(8) Uani 1 1 d .
H28 H 0.4618 0.4710 0.5742 0.042 Uiso 1 1 calc R
C29 C 0.2255(4) 0.0598(3) 0.4177(3) 0.0378(8) Uani 1 1 d .
H29A H 0.2677 -0.0059 0.4315 0.045 Uiso 1 1 calc R
H29B H 0.2460 0.0804 0.3625 0.045 Uiso 1 1 calc R
C30 C 0.3520(4) 0.2876(4) 0.4994(3) 0.0381(8) Uani 1 1 d .
H30 H 0.3497 0.2933 0.4375 0.046 Uiso 1 1 calc R
C31 C 0.6950(3) 0.8240(3) 1.0251(3) 0.0370(8) Uani 1 1 d .
H31A H 0.6860 0.7965 1.0808 0.044 Uiso 1 1 calc R
H31B H 0.6426 0.8847 1.0171 0.044 Uiso 1 1 calc R
H1WA H 0.123(4) 0.161(3) 0.242(3) 0.056 Uiso 1 1 d D
H1WB H 0.141(4) 0.0699(14) 0.176(3) 0.056 Uiso 1 1 d 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'
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
O6 Zn1 O1 94.95(9) . .
O6 Zn1 O21 107.51(11) . .
O1 Zn1 O21 87.25(9) . .
O6 Zn1 N2 119.94(9) . 2_666
O1 Zn1 N2 102.88(9) . 2_666
O21 Zn1 N2 129.91(11) . 2_666
O6 Zn1 O4 93.55(9) . 2_666
O1 Zn1 O4 169.26(9) . 2_666
O21 Zn1 O4 83.94(9) . 2_666
N2 Zn1 O4 78.37(8) 2_666 2_666
O7 Zn2 O3 99.42(9) . .
O7 Zn2 O5 101.09(10) . 2_667
O3 Zn2 O5 158.82(9) . 2_667
O7 Zn2 O8 96.00(10) . .
O3 Zn2 O8 90.04(8) . .
O5 Zn2 O8 82.63(8) 2_667 .
O7 Zn2 N1 116.76(9) . 2_667
O3 Zn2 N1 98.21(9) . 2_667
O5 Zn2 N1 77.16(8) 2_667 2_667
O8 Zn2 N1 144.06(9) . 2_667
C14 O1 Zn1 120.59(19) . .
C25 O3 Zn2 120.56(19) . .
C6 O4 Zn1 115.87(18) . 2_666
C2 O5 Zn2 117.64(18) . 2_667
C13 O6 Zn1 122.5(2) . .
C8 O7 Zn2 122.8(2) . .
C5 N1 C12 119.0(2) . .
C5 N1 Zn2 113.00(18) . 2_667
C12 N1 Zn2 127.55(19) . 2_667
C3 N2 C17 119.2(2) . .
C3 N2 Zn1 114.18(18) . 2_666
C17 N2 Zn1 126.59(19) . 2_666
C30 N4 C11 120.1(3) . .
C30 N4 C29 120.2(3) . .
C11 N4 C29 119.6(3) . .
H1WA O1W H1WB 103(2) . .
C27 N6 C16 120.2(3) . .
C27 N6 C31 119.8(3) . .
C16 N6 C31 119.9(3) . .
O2 C2 O5 124.8(3) . .
O2 C2 C5 119.4(2) . .
O5 C2 C5 115.7(2) . .
N2 C3 C4 122.5(3) . .
N2 C3 C6 114.6(2) . .
C4 C3 C6 122.9(2) . .
C3 C4 C20 117.7(3) . .
C3 C4 C25 123.5(3) . .
C20 C4 C25 118.8(2) . .
N1 C5 C10 122.9(3) . .
N1 C5 C2 114.1(2) . .
C10 C5 C2 122.8(2) . .
O12 C6 O4 124.7(3) . .
O12 C6 C3 119.2(3) . .
O4 C6 C3 116.0(2) . .
C26 C7 C18 117.6(3) . .
C26 C7 C9 120.6(3) . .
C18 C7 C9 121.8(3) . .
O20 C8 O7 125.0(3) . .
O20 C8 C23 120.4(3) . .
O7 C8 C23 114.6(3) . .
C28 C9 C22 117.1(3) . .
C28 C9 C7 121.2(3) . .
C22 C9 C7 121.7(3) . .
C5 C10 C15 117.2(3) . .
C5 C10 C14 123.7(3) . .
C15 C10 C14 119.0(3) . .
N4 C11 C22 120.8(3) . .
N4 C11 H11 119.6 . .
C22 C11 H11 119.6 . .
N1 C12 C24 121.8(3) . .
N1 C12 H12 119.1 . .
C24 C12 H12 119.1 . .
O13 C13 O6 124.8(3) . .
O13 C13 C19 120.3(3) . .
O6 C13 C19 114.9(3) . .
O9 C14 O1 125.7(3) . .
O9 C14 C10 119.3(3) . .
O1 C14 C10 115.0(2) . .
C24 C15 C10 120.0(3) . .
C24 C15 H15 120.0 . .
C10 C15 H15 120.0 . .
N6 C16 C18 121.3(3) . .
N6 C16 H16 119.3 . .
C18 C16 H16 119.3 . .
N2 C17 C21 121.9(3) . .
N2 C17 H17 119.1 . .
C21 C17 H17 119.1 . .
C16 C18 C7 119.6(3) . .
C16 C18 H18 120.2 . .
C7 C18 H18 120.2 . .
C29 C19 C13 113.8(3) . .
C29 C19 H19A 108.8 . .
C13 C19 H19A 108.8 . .
C29 C19 H19B 108.8 . .
C13 C19 H19B 108.8 . .
H19A C19 H19B 107.7 . .
C21 C20 C4 119.9(3) . .
C21 C20 H20 120.1 . .
C4 C20 H20 120.1 . .
C17 C21 C20 118.9(3) . .
C17 C21 H21A 120.6 . .
C20 C21 H21A 120.6 . .
C11 C22 C9 120.4(3) . .
C11 C22 H22 119.8 . .
C9 C22 H22 119.8 . .
C31 C23 C8 115.4(3) . .
C31 C23 H23A 108.4 . .
C8 C23 H23A 108.4 . .
C31 C23 H23B 108.4 . .
C8 C23 H23B 108.4 . .
H23A C23 H23B 107.5 . .
C15 C24 C12 118.9(3) . .
C15 C24 H24 120.5 . .
C12 C24 H24 120.5 . .
O10 C25 O3 126.6(3) . .
O10 C25 C4 118.5(3) . .
O3 C25 C4 114.9(2) . .
C27 C26 C7 120.6(3) . .
C27 C26 H26 119.7 . .
C7 C26 H26 119.7 . .
N6 C27 C26 120.7(3) . .
N6 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
C30 C28 C9 120.2(3) . .
C30 C28 H28 119.9 . .
C9 C28 H28 119.9 . .
N4 C29 C19 112.4(3) . .
N4 C29 H29A 109.1 . .
C19 C29 H29A 109.1 . .
N4 C29 H29B 109.1 . .
C19 C29 H29B 109.1 . .
H29A C29 H29B 107.8 . .
N4 C30 C28 121.4(3) . .
N4 C30 H30 119.3 . .
C28 C30 H30 119.3 . .
N6 C31 C23 113.7(3) . .
N6 C31 H31A 108.8 . .
C23 C31 H31A 108.8 . .
N6 C31 H31B 108.8 . .
C23 C31 H31B 108.8 . .
H31A C31 H31B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 1.990(2) .
Zn1 O1 2.017(2) .
Zn1 O21 2.052(2) .
Zn1 N2 2.084(2) 2_666
Zn1 O4 2.091(2) 2_666
Zn2 O7 1.985(2) .
Zn2 O3 1.993(2) .
Zn2 O5 2.076(2) 2_667
Zn2 O8 2.100(2) .
Zn2 N1 2.135(2) 2_667
O1 C14 1.273(4) .
O2 C2 1.231(3) .
O3 C25 1.270(4) .
O4 C6 1.268(3) .
O4 Zn1 2.091(2) 2_666
O5 C2 1.271(3) .
O5 Zn2 2.076(2) 2_667
O6 C13 1.266(4) .
O7 C8 1.273(4) .
O9 C14 1.230(4) .
N1 C5 1.340(4) .
N1 C12 1.342(4) .
N1 Zn2 2.135(2) 2_667
O10 C25 1.224(4) .
N2 C3 1.343(3) .
N2 C17 1.343(4) .
N2 Zn1 2.084(2) 2_666
O12 C6 1.220(4) .
O13 C13 1.222(4) .
N4 C30 1.332(4) .
N4 C11 1.343(4) .
N4 C29 1.486(4) .
O1W H1WA 0.856(10) .
O1W H1WB 0.848(10) .
O20 C8 1.225(4) .
N6 C27 1.341(4) .
N6 C16 1.343(4) .
N6 C31 1.486(4) .
C2 C5 1.517(4) .
C3 C4 1.389(4) .
C3 C6 1.521(4) .
C4 C20 1.394(4) .
C4 C25 1.516(4) .
C5 C10 1.392(4) .
C7 C26 1.387(4) .
C7 C18 1.397(4) .
C7 C9 1.482(4) .
C8 C23 1.519(4) .
C9 C28 1.386(5) .
C9 C22 1.395(4) .
C10 C15 1.393(4) .
C10 C14 1.514(4) .
C11 C22 1.363(5) .
C11 H11 0.9300 .
C12 C24 1.385(4) .
C12 H12 0.9300 .
C13 C19 1.526(4) .
C15 C24 1.379(4) .
C15 H15 0.9300 .
C16 C18 1.375(5) .
C16 H16 0.9300 .
C17 C21 1.381(4) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C29 1.517(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.382(4) .
C20 H20 0.9300 .
C21 H21A 0.9300 .
C22 H22 0.9300 .
C23 C31 1.515(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24 0.9300 .
C26 C27 1.373(5) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C30 1.364(5) .
C28 H28 0.9300 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30 0.9300 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
