#------------------------------------------------------------------------------
#$Date: 2020-03-05 01:37:28 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/57/7125783.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_7125783
loop_
_publ_author_name
'Li, Ni-Ya'
'Chen, Jing-Min'
'Tang, Xiao-Yan'
'Zhang, Guo-Ping'
'Liu, Dong'
_publ_section_title
;
 Reversible single-crystal-to-single-crystal conversion of a photoreactive
 coordination network for rewritable optical memory storage.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1984
_journal_page_last               1987
_journal_paper_doi               10.1039/c9cc09081a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C34 H26 N2 O4 Zn'
_chemical_formula_sum            'C34 H26 N2 O4 Zn'
_chemical_formula_weight         591.96
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-10 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                97.63(3)
_cell_angle_beta                 104.80(3)
_cell_angle_gamma                98.88(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2972(19)
_cell_length_b                   10.943(2)
_cell_length_c                   14.517(3)
_cell_measurement_reflns_used    30453
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.046
_cell_volume                     1387.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    CRYSTALMAKER
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_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  0.0259
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25374
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         2.951
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0368
_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)+(0.0488P)²+0.8106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5447
_reflns_number_total             6316
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09081a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7125783--7125785.cif.'
_cod_database_code               7125783
_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.
;
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.964
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
Zn1 Zn 0.33815(3) 0.45204(2) 0.87828(2) 0.03370(9) Uani 1 1 d . .
N1 N 0.4352(2) 0.56258(16) 0.78733(12) 0.0371(4) Uani 1 1 d . .
N2 N 1.24255(18) 1.35937(15) -0.02348(11) 0.0319(3) Uani 1 1 d . .
O1 O 0.0879(3) 0.47641(19) 0.79327(14) 0.0745(6) Uani 1 1 d . .
O2 O 0.1976(2) 0.32857(16) 0.75232(12) 0.0530(4) Uani 1 1 d . .
O3 O 0.50575(18) 0.34965(16) 0.88688(12) 0.0494(4) Uani 1 1 d . .
O4 O 0.6507(2) 0.37731(14) 1.03844(12) 0.0506(4) Uani 1 1 d . .
C1 C 0.5312(3) 0.5267(2) 0.74025(17) 0.0446(5) Uani 1 1 d . .
H1 H 0.5642 0.4511 0.7496 0.053 Uiso 1 1 calc R U
C2 C 0.5849(3) 0.5949(2) 0.67826(18) 0.0499(6) Uani 1 1 d . .
H2 H 0.6517 0.5648 0.6461 0.060 Uiso 1 1 calc R U
C3 C 0.5403(2) 0.7081(2) 0.66337(15) 0.0395(4) Uani 1 1 d . .
C4 C 0.4403(3) 0.7446(2) 0.71228(17) 0.0467(5) Uani 1 1 d . .
H4 H 0.4058 0.8200 0.7047 0.056 Uiso 1 1 calc R U
C5 C 0.3911(3) 0.6705(2) 0.77233(17) 0.0484(5) Uani 1 1 d . .
H5 H 0.3226 0.6975 0.8045 0.058 Uiso 1 1 calc R U
C6 C 0.5979(3) 0.7868(2) 0.59994(16) 0.0447(5) Uani 1 1 d . .
C7 C 0.6258(4) 0.7319(3) 0.5162(2) 0.0716(9) Uani 1 1 d . .
H7 H 0.6044 0.6438 0.4981 0.086 Uiso 1 1 calc R U
C8 C 0.6853(4) 0.8062(3) 0.4587(2) 0.0755(9) Uani 1 1 d . .
H8 H 0.7013 0.7674 0.4014 0.091 Uiso 1 1 calc R U
C9 C 0.7215(3) 0.9361(2) 0.48423(18) 0.0530(6) Uani 1 1 d . .
C10 C 0.6877(4) 0.9896(3) 0.56553(19) 0.0652(8) Uani 1 1 d . .
H10 H 0.7061 1.0776 0.5827 0.078 Uiso 1 1 calc R U
C11 C 0.6274(3) 0.9165(2) 0.62224(19) 0.0599(7) Uani 1 1 d . .
H11 H 0.6059 0.9560 0.6774 0.072 Uiso 1 1 calc R U
C12 C 0.7928(3) 1.0175(2) 0.42809(18) 0.0552(6) Uani 1 1 d . .
H12 H 0.8051 1.1050 0.4466 0.066 Uiso 1 1 calc R U
C13 C 0.8400(3) 0.9763(3) 0.35447(19) 0.0555(6) Uani 1 1 d . .
H13 H 0.8227 0.8885 0.3361 0.067 Uiso 1 1 calc R U
C14 C 0.9166(2) 1.0496(2) 0.29664(17) 0.0451(5) Uani 1 1 d . .
C15 C 0.9574(3) 0.9834(2) 0.22269(19) 0.0502(6) Uani 1 1 d . .
H15 H 0.9384 0.8951 0.2130 0.060 Uiso 1 1 calc R U
C16 C 1.0253(3) 1.0440(2) 0.16286(17) 0.0443(5) Uani 1 1 d . .
H16 H 1.0529 0.9966 0.1135 0.053 Uiso 1 1 calc R U
C17 C 1.0538(2) 1.17541(18) 0.17464(14) 0.0335(4) Uani 1 1 d . .
C18 C 1.0139(2) 1.2426(2) 0.24927(15) 0.0411(5) Uani 1 1 d . .
H18 H 1.0317 1.3309 0.2584 0.049 Uiso 1 1 calc R U
C19 C 0.9483(3) 1.1813(2) 0.31029(16) 0.0466(5) Uani 1 1 d . .
H19 H 0.9248 1.2284 0.3615 0.056 Uiso 1 1 calc R U
C20 C 1.1199(2) 1.23876(17) 0.10690(13) 0.0298(4) Uani 1 1 d . .
C21 C 1.2118(3) 1.18567(19) 0.05826(17) 0.0423(5) Uani 1 1 d . .
H21 H 1.2354 1.1073 0.0689 0.051 Uiso 1 1 calc R U
C22 C 1.2686(3) 1.24699(19) -0.00556(17) 0.0427(5) Uani 1 1 d . .
H22 H 1.3290 1.2077 -0.0383 0.051 Uiso 1 1 calc R U
C23 C 1.1548(2) 1.41107(19) 0.02328(15) 0.0380(4) Uani 1 1 d . .
H23 H 1.1348 1.4902 0.0119 0.046 Uiso 1 1 calc R U
C24 C 1.0914(2) 1.35583(19) 0.08738(16) 0.0389(4) Uani 1 1 d . .
H24 H 1.0293 1.3966 0.1178 0.047 Uiso 1 1 calc R U
C25 C -0.1407(3) 0.4518(3) 0.50734(18) 0.0556(6) Uani 1 1 d . .
H25 H -0.2383 0.4195 0.5112 0.067 Uiso 1 1 calc R U
C26 C -0.0166(3) 0.4231(2) 0.56877(15) 0.0458(5) Uani 1 1 d . .
C27 C 0.1247(3) 0.4727(3) 0.55999(19) 0.0587(7) Uani 1 1 d . .
H27 H 0.2118 0.4545 0.6009 0.070 Uiso 1 1 calc R U
C28 C -0.0348(3) 0.3384(3) 0.64160(19) 0.0610(7) Uani 1 1 d . .
H28A H -0.1343 0.3371 0.6532 0.073 Uiso 1 1 calc R U
H28B H -0.0305 0.2523 0.6149 0.073 Uiso 1 1 calc R U
C29 C 0.0883(3) 0.3834(2) 0.73665(15) 0.0448(5) Uani 1 1 d . .
C30 C 0.4478(3) 0.01729(19) 0.90626(17) 0.0455(5) Uani 1 1 d . .
H30 H 0.4110 0.0280 0.8418 0.055 Uiso 1 1 calc R U
C31 C 0.5802(2) 0.09456(18) 0.96504(17) 0.0407(5) Uani 1 1 d . .
C32 C 0.6316(3) 0.07560(19) 1.05942(17) 0.0445(5) Uani 1 1 d . .
H32 H 0.7218 0.1266 1.1008 0.053 Uiso 1 1 calc R U
C33 C 0.6615(3) 0.2017(2) 0.9294(2) 0.0490(5) Uani 1 1 d . .
H33A H 0.6443 0.1801 0.8592 0.059 Uiso 1 1 calc R U
H33B H 0.7709 0.2160 0.9605 0.059 Uiso 1 1 calc R U
C34 C 0.6015(2) 0.32136(17) 0.95354(15) 0.0359(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'
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
O3 Zn1 O4 127.26(8) . 2_667
O3 Zn1 O2 91.74(8) . .
O4 Zn1 O2 140.44(7) 2_667 .
O3 Zn1 N2 93.80(6) . 1_446
O4 Zn1 N2 89.27(6) 2_667 1_446
O2 Zn1 N2 95.01(7) . 1_446
O3 Zn1 N1 89.59(7) . .
O4 Zn1 N1 85.30(7) 2_667 .
O2 Zn1 N1 89.11(7) . .
N2 Zn1 N1 174.57(6) 1_446 .
O3 Zn1 O1 147.71(7) . .
O4 Zn1 O1 84.86(8) 2_667 .
O2 Zn1 O1 55.97(7) . .
N2 Zn1 O1 89.34(7) 1_446 .
N1 Zn1 O1 90.06(7) . .
O3 Zn1 C29 119.91(8) . .
O4 Zn1 C29 112.40(8) 2_667 .
O2 Zn1 C29 28.18(7) . .
N2 Zn1 C29 93.37(7) 1_446 .
N1 Zn1 C29 88.60(7) . .
O1 Zn1 C29 27.82(7) . .
C1 N1 C5 116.61(17) . .
C1 N1 Zn1 124.16(14) . .
C5 N1 Zn1 119.13(14) . .
C23 N2 C22 116.37(16) . .
C23 N2 Zn1 121.82(12) . 1_664
C22 N2 Zn1 121.81(13) . 1_664
C29 O1 Zn1 85.01(17) . .
C29 O2 Zn1 98.66(15) . .
C34 O3 Zn1 135.65(15) . .
C34 O4 Zn1 140.43(15) . 2_667
N1 C1 C2 123.3(2) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 120.2(2) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C4 C3 C2 116.21(18) . .
C4 C3 C6 121.4(2) . .
C2 C3 C6 122.4(2) . .
C3 C4 C5 120.0(2) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
N1 C5 C4 123.7(2) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
C11 C6 C7 117.6(2) . .
C11 C6 C3 121.6(2) . .
C7 C6 C3 120.7(2) . .
C6 C7 C8 120.5(3) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C9 C8 C7 121.4(3) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C10 C9 C8 117.4(2) . .
C10 C9 C12 119.7(2) . .
C8 C9 C12 122.9(2) . .
C9 C10 C11 121.3(3) . .
C9 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
C10 C11 C6 121.6(2) . .
C10 C11 H11 119.2 . .
C6 C11 H11 119.2 . .
C13 C12 C9 124.6(3) . .
C13 C12 H12 117.7 . .
C9 C12 H12 117.7 . .
C12 C13 C14 128.4(3) . .
C12 C13 H13 115.8 . .
C14 C13 H13 115.8 . .
C15 C14 C19 118.06(19) . .
C15 C14 C13 117.3(2) . .
C19 C14 C13 124.6(2) . .
C16 C15 C14 121.4(2) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C15 C16 C17 120.8(2) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C18 C17 C16 118.08(18) . .
C18 C17 C20 121.77(17) . .
C16 C17 C20 120.11(18) . .
C19 C18 C17 120.9(2) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C18 C19 C14 120.8(2) . .
C18 C19 H19 119.6 . .
C14 C19 H19 119.6 . .
C21 C20 C24 116.09(16) . .
C21 C20 C17 122.35(17) . .
C24 C20 C17 121.56(17) . .
C22 C21 C20 120.37(18) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
N2 C22 C21 123.53(18) . .
N2 C22 H22 118.2 . .
C21 C22 H22 118.2 . .
N2 C23 C24 124.07(18) . .
N2 C23 H23 118.0 . .
C24 C23 H23 118.0 . .
C23 C24 C20 119.55(18) . .
C23 C24 H24 120.2 . .
C20 C24 H24 120.2 . .
C26 C25 C27 121.2(2) . 2_566
C26 C25 H25 119.4 . .
C27 C25 H25 119.4 2_566 .
C25 C26 C27 117.1(2) . .
C25 C26 C28 121.0(2) . .
C27 C26 C28 121.8(2) . .
C25 C27 C26 121.7(2) 2_566 .
C25 C27 H27 119.2 2_566 .
C26 C27 H27 119.2 . .
C29 C28 C26 111.3(2) . .
C29 C28 H28A 109.4 . .
C26 C28 H28A 109.4 . .
C29 C28 H28B 109.4 . .
C26 C28 H28B 109.4 . .
H28A C28 H28B 108.0 . .
O1 C29 O2 120.2(2) . .
O1 C29 C28 121.7(3) . .
O2 C29 C28 117.8(2) . .
O1 C29 Zn1 67.17(16) . .
O2 C29 Zn1 53.16(12) . .
C28 C29 Zn1 168.05(19) . .
C31 C30 C32 121.2(2) . 2_657
C31 C30 H30 119.4 . .
C32 C30 H30 119.4 2_657 .
C30 C31 C32 117.8(2) . .
C30 C31 C33 121.1(2) . .
C32 C31 C33 121.0(2) . .
C30 C32 C31 121.0(2) 2_657 .
C30 C32 H32 119.5 2_657 .
C31 C32 H32 119.5 . .
C31 C33 C34 109.44(17) . .
C31 C33 H33A 109.8 . .
C34 C33 H33A 109.8 . .
C31 C33 H33B 109.8 . .
C34 C33 H33B 109.8 . .
H33A C33 H33B 108.2 . .
O4 C34 O3 127.0(2) . .
O4 C34 C33 116.0(2) . .
O3 C34 C33 116.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.0436(16) .
Zn1 O4 2.0582(17) 2_667
Zn1 O2 2.111(2) .
Zn1 N2 2.1460(16) 1_446
Zn1 N1 2.1717(17) .
Zn1 O1 2.412(3) .
Zn1 C29 2.607(3) .
N1 C1 1.329(3) .
N1 C5 1.336(3) .
N2 C23 1.331(3) .
N2 C22 1.336(3) .
N2 Zn1 2.1460(16) 1_664
O1 C29 1.221(3) .
O2 C29 1.245(3) .
O3 C34 1.245(3) .
O4 C34 1.236(3) .
O4 Zn1 2.0582(17) 2_667
C1 C2 1.382(3) .
C1 H1 0.9400 .
C2 C3 1.392(3) .
C2 H2 0.9400 .
C3 C4 1.380(3) .
C3 C6 1.482(3) .
C4 C5 1.380(3) .
C4 H4 0.9400 .
C5 H5 0.9400 .
C6 C11 1.381(3) .
C6 C7 1.386(3) .
C7 C8 1.394(3) .
C7 H7 0.9400 .
C8 C9 1.386(4) .
C8 H8 0.9400 .
C9 C10 1.377(4) .
C9 C12 1.478(3) .
C10 C11 1.379(3) .
C10 H10 0.9400 .
C11 H11 0.9400 .
C12 C13 1.308(4) .
C12 H12 0.9400 .
C13 C14 1.471(3) .
C13 H13 0.9400 .
C14 C15 1.381(4) .
C14 C19 1.401(3) .
C15 C16 1.377(3) .
C15 H15 0.9400 .
C16 C17 1.400(3) .
C16 H16 0.9400 .
C17 C18 1.389(3) .
C17 C20 1.478(2) .
C18 C19 1.383(3) .
C18 H18 0.9400 .
C19 H19 0.9400 .
C20 C21 1.385(3) .
C20 C24 1.398(3) .
C21 C22 1.376(3) .
C21 H21 0.9400 .
C22 H22 0.9400 .
C23 C24 1.378(3) .
C23 H23 0.9400 .
C24 H24 0.9400 .
C25 C26 1.373(3) .
C25 C27 1.383(4) 2_566
C25 H25 0.9400 .
C26 C27 1.385(4) .
C26 C28 1.520(3) .
C27 C25 1.383(4) 2_566
C27 H27 0.9400 .
C28 C29 1.515(3) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C30 C31 1.382(3) .
C30 C32 1.385(3) 2_657
C30 H30 0.9400 .
C31 C32 1.386(3) .
C31 C33 1.517(3) .
C32 C30 1.385(3) 2_657
C32 H32 0.9400 .
C33 C34 1.533(3) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
