#------------------------------------------------------------------------------
#$Date: 2020-03-05 01:37:28 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/57/7125785.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_7125785
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                97.65(3)
_cell_angle_beta                 104.66(3)
_cell_angle_gamma                98.55(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1552(18)
_cell_length_b                   10.954(2)
_cell_length_c                   14.582(3)
_cell_measurement_reflns_used    12319
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.046
_cell_volume                     1376.6(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 0.999
_diffrn_measured_fraction_theta_max 0.965
_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  0.0355
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9634
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.250
_diffrn_reflns_theta_min         1.467
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.428
_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         0.604
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0493
_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)+(0.0768P)²+0.5697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4197
_reflns_number_total             5361
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09081a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7125783--7125785.cif.'
_cod_database_code               7125785
_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   0.896
_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 0.66012(5) 0.54627(4) 0.12303(3) 0.03678(15) Uani 1 1 d . .
N1 N 0.5640(3) 0.4372(2) 0.21388(19) 0.0301(6) Uani 1 1 d . .
N2 N -0.2434(3) -0.3623(2) 1.02563(18) 0.0257(5) Uani 1 1 d . .
O1 O 0.9113(4) 0.5227(2) 0.20838(19) 0.0526(8) Uani 1 1 d . .
O2 O 0.7997(3) 0.6739(2) 0.24850(17) 0.0397(6) Uani 1 1 d . .
O3 O 0.6485(3) 0.3753(2) 0.04002(17) 0.0389(6) Uani 1 1 d . .
O4 O 0.5132(3) 0.3524(2) -0.11330(17) 0.0367(5) Uani 1 1 d . .
C1 C 0.4672(4) 0.4735(3) 0.2620(2) 0.0362(8) Uani 1 1 d . .
H1 H 0.4340 0.5494 0.2534 0.043 Uiso 1 1 calc R U
C2 C 0.4133(4) 0.4052(3) 0.3236(3) 0.0370(8) Uani 1 1 d . .
H2 H 0.3464 0.4357 0.3565 0.044 Uiso 1 1 calc R U
C3 C 0.4578(4) 0.2906(3) 0.3371(2) 0.0318(7) Uani 1 1 d . .
C4 C 0.5600(5) 0.2540(3) 0.2879(2) 0.0375(8) Uani 1 1 d . .
H4 H 0.5956 0.1787 0.2953 0.045 Uiso 1 1 calc R U
C5 C 0.6092(5) 0.3287(3) 0.2280(3) 0.0371(8) Uani 1 1 d . .
H5 H 0.6783 0.3018 0.1954 0.045 Uiso 1 1 calc R U
C6 C 0.4011(4) 0.2122(3) 0.4009(2) 0.0363(8) Uani 1 1 d . .
C7 C 0.3725(6) 0.2665(4) 0.4843(3) 0.0526(11) Uani 1 1 d . .
H7 H 0.3937 0.3543 0.5024 0.063 Uiso 1 1 calc R U
C8 C 0.3127(6) 0.1926(4) 0.5416(3) 0.0533(11) Uani 1 1 d . .
H8 H 0.2962 0.2314 0.5986 0.064 Uiso 1 1 calc R U
C9 C 0.2770(5) 0.0628(4) 0.5165(3) 0.0405(8) Uani 1 1 d . .
C10 C 0.3111(5) 0.0085(3) 0.4341(3) 0.0466(10) Uani 1 1 d . .
H10 H 0.2928 -0.0794 0.4170 0.056 Uiso 1 1 calc R U
C11 C 0.3714(5) 0.0817(3) 0.3772(3) 0.0441(9) Uani 1 1 d . .
H11 H 0.3927 0.0429 0.3219 0.053 Uiso 1 1 calc R U
C12 C 0.2054(5) -0.0185(4) 0.5722(3) 0.0411(8) Uani 1 1 d . .
H12 H 0.1925 -0.1058 0.5534 0.049 Uiso 1 1 calc R U
C13 C 0.1577(5) 0.0232(4) 0.6471(3) 0.0420(9) Uani 1 1 d . .
H13 H 0.1756 0.1109 0.6656 0.050 Uiso 1 1 calc R U
C14 C 0.0809(4) -0.0496(3) 0.7046(3) 0.0355(8) Uani 1 1 d . .
C15 C 0.0396(4) 0.0165(3) 0.7795(3) 0.0387(8) Uani 1 1 d . .
H15 H 0.0591 0.1046 0.7897 0.046 Uiso 1 1 calc R U
C16 C -0.0294(4) -0.0444(3) 0.8392(3) 0.0359(8) Uani 1 1 d . .
H16 H -0.0577 0.0027 0.8885 0.043 Uiso 1 1 calc R U
C17 C -0.0575(4) -0.1762(3) 0.8269(2) 0.0286(7) Uani 1 1 d . .
C18 C -0.0163(4) -0.2432(3) 0.7515(2) 0.0329(7) Uani 1 1 d . .
H18 H -0.0335 -0.3313 0.7422 0.039 Uiso 1 1 calc R U
C19 C 0.0492(4) -0.1818(3) 0.6908(2) 0.0355(8) Uani 1 1 d . .
H19 H 0.0731 -0.2287 0.6395 0.043 Uiso 1 1 calc R U
C20 C -0.1228(4) -0.2407(3) 0.8944(2) 0.0261(6) Uani 1 1 d . .
C21 C -0.2129(4) -0.1858(3) 0.9457(3) 0.0349(8) Uani 1 1 d . .
H21 H -0.2362 -0.1069 0.9365 0.042 Uiso 1 1 calc R U
C22 C -0.2680(4) -0.2480(3) 1.0104(3) 0.0338(8) Uani 1 1 d . .
H22 H -0.3258 -0.2078 1.0456 0.041 Uiso 1 1 calc R U
C23 C -0.1571(4) -0.4139(3) 0.9765(2) 0.0308(7) Uani 1 1 d . .
H23 H -0.1374 -0.4936 0.9865 0.037 Uiso 1 1 calc R U
C24 C -0.0946(4) -0.3592(3) 0.9122(2) 0.0309(7) Uani 1 1 d . .
H24 H -0.0336 -0.4006 0.8804 0.037 Uiso 1 1 calc R U
C25 C 1.1438(5) 0.5496(4) 0.4945(3) 0.0427(9) Uani 1 1 d . .
H25 H 1.2430 0.5831 0.4919 0.051 Uiso 1 1 calc R U
C26 C 1.0170(4) 0.5767(3) 0.4315(2) 0.0362(8) Uani 1 1 d . .
C27 C 0.8733(5) 0.5261(4) 0.4388(3) 0.0439(9) Uani 1 1 d . .
H27 H 0.7852 0.5436 0.3973 0.053 Uiso 1 1 calc R U
C28 C 1.0342(5) 0.6614(4) 0.3587(3) 0.0449(9) Uani 1 1 d . .
H28A H 1.0293 0.7471 0.3853 0.054 Uiso 1 1 calc R U
H28B H 1.1352 0.6628 0.3469 0.054 Uiso 1 1 calc R U
C29 C 0.9104(5) 0.6174(3) 0.2645(2) 0.0360(8) Uani 1 1 d . .
C30 C 0.6327(4) 0.0757(3) 0.0604(3) 0.0356(8) Uani 1 1 d . .
H30 H 0.7229 0.1267 0.1024 0.043 Uiso 1 1 calc R U
C31 C 0.5834(4) 0.0939(3) -0.0339(3) 0.0337(7) Uani 1 1 d . .
C32 C 0.4504(5) 0.0177(3) -0.0938(3) 0.0371(8) Uani 1 1 d . .
H32 H 0.4153 0.0289 -0.1579 0.045 Uiso 1 1 calc R U
C33 C 0.6670(5) 0.2016(3) -0.0684(3) 0.0397(8) Uani 1 1 d . .
H33A H 0.6520 0.1802 -0.1380 0.048 Uiso 1 1 calc R U
H33B H 0.7775 0.2159 -0.0363 0.048 Uiso 1 1 calc R U
C34 C 0.6045(4) 0.3210(3) -0.0455(2) 0.0296(7) 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
O4 Zn1 O3 126.29(11) 2_665 .
O4 Zn1 O2 91.05(11) 2_665 .
O3 Zn1 O2 142.11(11) . .
O4 Zn1 N2 94.03(10) 2_665 1_664
O3 Zn1 N2 89.33(9) . 1_664
O2 Zn1 N2 94.71(10) . 1_664
O4 Zn1 N1 89.62(10) 2_665 .
O3 Zn1 N1 85.28(10) . .
O2 Zn1 N1 89.21(10) . .
N2 Zn1 N1 174.58(10) 1_664 .
O4 Zn1 O1 147.84(10) 2_665 .
O3 Zn1 O1 85.63(11) . .
O2 Zn1 O1 56.79(10) . .
N2 Zn1 O1 89.66(10) 1_664 .
N1 Zn1 O1 89.36(11) . .
O4 Zn1 C29 119.59(11) 2_665 .
O3 Zn1 C29 113.65(12) . .
O2 Zn1 C29 28.57(10) . .
N2 Zn1 C29 93.46(10) 1_664 .
N1 Zn1 C29 88.20(11) . .
O1 Zn1 C29 28.26(10) . .
C1 N1 C5 116.7(3) . .
C1 N1 Zn1 124.3(2) . .
C5 N1 Zn1 118.9(2) . .
C23 N2 C22 116.2(3) . .
C23 N2 Zn1 122.8(2) . 1_446
C22 N2 Zn1 121.0(2) . 1_446
C29 O1 Zn1 85.3(2) . .
C29 O2 Zn1 97.0(2) . .
C34 O3 Zn1 140.5(2) . .
C34 O4 Zn1 134.5(2) . 2_665
N1 C1 C2 123.4(3) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C1 C2 C3 120.1(3) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C4 C3 C2 116.3(3) . .
C4 C3 C6 121.2(3) . .
C2 C3 C6 122.5(3) . .
C5 C4 C3 119.7(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 123.7(3) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
C7 C6 C11 118.2(3) . .
C7 C6 C3 121.0(3) . .
C11 C6 C3 120.9(3) . .
C6 C7 C8 120.8(4) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C9 C8 C7 121.4(4) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C8 C9 C10 117.5(3) . .
C8 C9 C12 123.1(3) . .
C10 C9 C12 119.4(3) . .
C11 C10 C9 121.2(3) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C10 C11 C6 120.9(3) . .
C10 C11 H11 119.5 . .
C6 C11 H11 119.5 . .
C13 C12 C9 124.4(4) . .
C13 C12 H12 117.8 . .
C9 C12 H12 117.8 . .
C12 C13 C14 128.4(4) . .
C12 C13 H13 115.8 . .
C14 C13 H13 115.8 . .
C15 C14 C19 117.8(3) . .
C15 C14 C13 117.6(3) . .
C19 C14 C13 124.5(3) . .
C16 C15 C14 121.6(3) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C15 C16 C17 120.5(3) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C18 C17 C16 118.1(3) . .
C18 C17 C20 121.5(3) . .
C16 C17 C20 120.4(3) . .
C19 C18 C17 121.1(3) . .
C19 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C18 C19 C14 120.8(3) . .
C18 C19 H19 119.6 . .
C14 C19 H19 119.6 . .
C21 C20 C24 116.2(3) . .
C21 C20 C17 121.7(3) . .
C24 C20 C17 122.0(3) . .
C22 C21 C20 119.8(3) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
N2 C22 C21 123.6(3) . .
N2 C22 H22 118.2 . .
C21 C22 H22 118.2 . .
N2 C23 C24 124.7(3) . .
N2 C23 H23 117.6 . .
C24 C23 H23 117.6 . .
C23 C24 C20 119.4(3) . .
C23 C24 H24 120.3 . .
C20 C24 H24 120.3 . .
C27 C25 C26 121.0(4) 2_766 .
C27 C25 H25 119.5 2_766 .
C26 C25 H25 119.5 . .
C25 C26 C27 117.3(3) . .
C25 C26 C28 121.5(4) . .
C27 C26 C28 121.1(3) . .
C25 C27 C26 121.7(4) 2_766 .
C25 C27 H27 119.2 2_766 .
C26 C27 H27 119.2 . .
C29 C28 C26 111.8(3) . .
C29 C28 H28A 109.3 . .
C26 C28 H28A 109.3 . .
C29 C28 H28B 109.3 . .
C26 C28 H28B 109.3 . .
H28A C28 H28B 107.9 . .
O1 C29 O2 120.7(4) . .
O1 C29 C28 121.2(4) . .
O2 C29 C28 117.8(3) . .
O1 C29 Zn1 66.4(2) . .
O2 C29 Zn1 54.39(19) . .
C28 C29 Zn1 168.7(3) . .
C31 C30 C32 120.6(3) . 2_655
C31 C30 H30 119.7 . .
C32 C30 H30 119.7 2_655 .
C32 C31 C30 118.4(3) . .
C32 C31 C33 120.7(3) . .
C30 C31 C33 120.7(3) . .
C31 C32 C30 121.0(3) . 2_655
C31 C32 H32 119.5 . .
C30 C32 H32 119.5 2_655 .
C31 C33 C34 109.7(3) . .
C31 C33 H33A 109.7 . .
C34 C33 H33A 109.7 . .
C31 C33 H33B 109.7 . .
C34 C33 H33B 109.7 . .
H33A C33 H33B 108.2 . .
O3 C34 O4 126.6(3) . .
O3 C34 C33 116.1(3) . .
O4 C34 C33 117.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 2.055(3) 2_665
Zn1 O3 2.063(2) .
Zn1 O2 2.130(3) .
Zn1 N2 2.133(2) 1_664
Zn1 N1 2.158(3) .
Zn1 O1 2.391(3) .
Zn1 C29 2.600(4) .
N1 C1 1.334(4) .
N1 C5 1.340(4) .
N2 C23 1.330(4) .
N2 C22 1.342(4) .
N2 Zn1 2.133(2) 1_446
O1 C29 1.235(4) .
O2 C29 1.253(5) .
O3 C34 1.245(4) .
O4 C34 1.246(4) .
O4 Zn1 2.055(3) 2_665
C1 C2 1.380(4) .
C1 H1 0.9400 .
C2 C3 1.399(5) .
C2 H2 0.9400 .
C3 C4 1.387(5) .
C3 C6 1.482(4) .
C4 C5 1.384(4) .
C4 H4 0.9400 .
C5 H5 0.9400 .
C6 C7 1.384(5) .
C6 C11 1.393(5) .
C7 C8 1.390(5) .
C7 H7 0.9400 .
C8 C9 1.388(6) .
C8 H8 0.9400 .
C9 C10 1.395(5) .
C9 C12 1.474(4) .
C10 C11 1.383(5) .
C10 H10 0.9400 .
C11 H11 0.9400 .
C12 C13 1.326(5) .
C12 H12 0.9400 .
C13 C14 1.464(4) .
C13 H13 0.9400 .
C14 C15 1.393(5) .
C14 C19 1.411(5) .
C15 C16 1.382(4) .
C15 H15 0.9400 .
C16 C17 1.408(5) .
C16 H16 0.9400 .
C17 C18 1.403(5) .
C17 C20 1.476(4) .
C18 C19 1.380(4) .
C18 H18 0.9400 .
C19 H19 0.9400 .
C20 C21 1.394(5) .
C20 C24 1.405(4) .
C21 C22 1.384(4) .
C21 H21 0.9400 .
C22 H22 0.9400 .
C23 C24 1.372(4) .
C23 H23 0.9400 .
C24 H24 0.9400 .
C25 C27 1.382(5) 2_766
C25 C26 1.383(5) .
C25 H25 0.9400 .
C26 C27 1.386(5) .
C26 C28 1.522(5) .
C27 C25 1.382(5) 2_766
C27 H27 0.9400 .
C28 C29 1.509(5) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C30 C31 1.386(5) .
C30 C32 1.396(5) 2_655
C30 H30 0.9400 .
C31 C32 1.382(5) .
C31 C33 1.521(5) .
C32 C30 1.397(5) 2_655
C32 H32 0.9400 .
C33 C34 1.534(5) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
