#------------------------------------------------------------------------------
#$Date: 2020-03-05 01:37:28 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/57/7125784.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_7125784
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                94.76(3)
_cell_angle_beta                 106.97(3)
_cell_angle_gamma                98.35(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3272(19)
_cell_length_b                   11.065(2)
_cell_length_c                   14.204(3)
_cell_measurement_reflns_used    26798
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.046
_cell_volume                     1375.0(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 0.998
_diffrn_measured_fraction_theta_max 0.990
_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  0.0352
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_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       -17
_diffrn_reflns_number            23515
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.582
_diffrn_reflns_theta_min         2.870
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.936
_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    1.430
_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         0.736
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0486
_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)+(0.0451P)²+1.3926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4629
_reflns_number_total             6311
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc09081a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7125783--7125785.cif.'
_cod_database_code               7125784
_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 0.82035(4) 0.95055(3) 0.37929(3) 0.04357(12) Uani 1 1 d . .
N1 N 0.7395(3) 0.8564(2) 0.48415(16) 0.0370(5) Uani 1 1 d . .
N2 N -0.1076(3) 0.0559(2) 1.2739(2) 0.0508(7) Uani 1 1 d . .
O1 O 0.5816(3) 0.9775(2) 0.30232(18) 0.0647(7) Uani 1 1 d . .
O2 O 0.6650(3) 0.8197(2) 0.25230(18) 0.0604(6) Uani 1 1 d . .
O3 O 0.9878(3) 0.8492(2) 0.38493(19) 0.0614(6) Uani 1 1 d . .
O4 O 1.1508(3) 0.8808(2) 0.53721(19) 0.0637(6) Uani 1 1 d . .
C1 C 0.7610(4) 0.7424(3) 0.4999(2) 0.0474(7) Uani 1 1 d . .
H1 H 0.8180 0.7041 0.4655 0.057 Uiso 1 1 calc R U
C2 C 0.7040(4) 0.6776(3) 0.5639(2) 0.0455(7) Uani 1 1 d . .
H2 H 0.7241 0.5978 0.5730 0.055 Uiso 1 1 calc R U
C3 C 0.6173(3) 0.7299(2) 0.61478(18) 0.0325(5) Uani 1 1 d . .
C4 C 0.5927(3) 0.8479(3) 0.5968(2) 0.0435(7) Uani 1 1 d . .
H4 H 0.5335 0.8877 0.6284 0.052 Uiso 1 1 calc R U
C5 C 0.6553(3) 0.9063(3) 0.5327(2) 0.0424(7) Uani 1 1 d . .
H5 H 0.6377 0.9864 0.5225 0.051 Uiso 1 1 calc R U
C6 C 0.5563(3) 0.6644(2) 0.68566(19) 0.0337(6) Uani 1 1 d . .
C7 C 0.5207(3) 0.5362(3) 0.6736(2) 0.0419(6) Uani 1 1 d . .
H7 H 0.5271 0.4904 0.6167 0.050 Uiso 1 1 calc R U
C8 C 0.4761(4) 0.4754(3) 0.7449(2) 0.0452(7) Uani 1 1 d . .
H8 H 0.4502 0.3890 0.7344 0.054 Uiso 1 1 calc R U
C9 C 0.4687(3) 0.5394(3) 0.8314(2) 0.0431(7) Uani 1 1 d . .
C10 C 0.4956(3) 0.6672(3) 0.8400(2) 0.0428(7) Uani 1 1 d . .
H10 H 0.4853 0.7131 0.8957 0.051 Uiso 1 1 calc R U
C11 C 0.5375(3) 0.7287(3) 0.7681(2) 0.0387(6) Uani 1 1 d . .
H11 H 0.5535 0.8153 0.7755 0.046 Uiso 1 1 calc R U
C12 C 0.4590(3) 0.4700(3) 0.9182(2) 0.0450(7) Uani 1 1 d . .
H12 H 0.4122 0.3826 0.8935 0.054 Uiso 1 1 calc R U
C13 C 0.3849(3) 0.5218(3) 0.9931(2) 0.0454(7) Uani 1 1 d . .
H13 H 0.3646 0.6054 0.9808 0.054 Uiso 1 1 calc R U
C14 C 0.2465(3) 0.4437(3) 1.0081(2) 0.0443(7) Uani 1 1 d . .
C15 C 0.1881(4) 0.3233(3) 0.9660(2) 0.0536(8) Uani 1 1 d . .
H15 H 0.2108 0.2925 0.9094 0.064 Uiso 1 1 calc R U
C16 C 0.0956(4) 0.2462(3) 1.0062(2) 0.0511(8) Uani 1 1 d . .
H16 H 0.0584 0.1639 0.9770 0.061 Uiso 1 1 calc R U
C17 C 0.0583(3) 0.2895(3) 1.0884(2) 0.0433(7) Uani 1 1 d . .
C18 C 0.1003(3) 0.4145(3) 1.1220(2) 0.0467(7) Uani 1 1 d . .
H18 H 0.0664 0.4484 1.1728 0.056 Uiso 1 1 calc R U
C19 C 0.1918(3) 0.4899(3) 1.0816(2) 0.0475(7) Uani 1 1 d . .
H19 H 0.2174 0.5747 1.1046 0.057 Uiso 1 1 calc R U
C20 C -0.0095(3) 0.2056(3) 1.1464(2) 0.0453(7) Uani 1 1 d . .
C21 C 0.0426(4) 0.0959(3) 1.1658(3) 0.0537(8) Uani 1 1 d . .
H21 H 0.1119 0.0698 1.1355 0.064 Uiso 1 1 calc R U
C22 C -0.0074(4) 0.0253(3) 1.2298(3) 0.0534(8) Uani 1 1 d . .
H22 H 0.0309 -0.0477 1.2428 0.064 Uiso 1 1 calc R U
C23 C -0.1612(4) 0.1592(3) 1.2531(3) 0.0576(9) Uani 1 1 d . .
H23 H -0.2339 0.1812 1.2822 0.069 Uiso 1 1 calc R U
C24 C -0.1154(4) 0.2357(3) 1.1911(3) 0.0549(8) Uani 1 1 d . .
H24 H -0.1560 0.3080 1.1794 0.066 Uiso 1 1 calc R U
C25 C 0.5994(5) 0.9327(4) 0.0501(3) 0.0782(12) Uani 1 1 d . .
H25 H 0.6699 0.8866 0.0845 0.094 Uiso 1 1 calc R U
C26 C 0.4635(4) 0.9309(3) 0.0707(2) 0.0492(7) Uani 1 1 d . .
C27 C 0.3661(4) 0.9994(4) 0.0196(3) 0.0689(11) Uani 1 1 d . .
H27 H 0.2727 1.0005 0.0321 0.083 Uiso 1 1 calc R U
C28 C 0.4280(4) 0.8573(4) 0.1491(3) 0.0644(9) Uani 1 1 d . .
H28A H 0.4056 0.7690 0.1245 0.077 Uiso 1 1 calc R U
H28B H 0.3384 0.8798 0.1640 0.077 Uiso 1 1 calc R U
C29 C 0.5647(4) 0.8846(3) 0.2423(2) 0.0510(8) Uani 1 1 d . .
C30 C 0.9475(4) 0.5215(3) 0.4035(3) 0.0583(9) Uani 1 1 d . .
H30 H 0.9102 0.5347 0.3369 0.070 Uiso 1 1 calc R U
C31 C 1.0755(4) 0.5982(3) 0.4657(3) 0.0524(8) Uani 1 1 d . .
C32 C 1.1276(4) 0.5750(3) 0.5629(3) 0.0591(9) Uani 1 1 d . .
H32 H 1.2154 0.6255 0.6069 0.071 Uiso 1 1 calc R U
C33 C 1.1537(4) 0.7074(3) 0.4302(3) 0.0655(10) Uani 1 1 d . .
H33A H 1.1355 0.6904 0.3584 0.079 Uiso 1 1 calc R U
H33B H 1.2638 0.7201 0.4631 0.079 Uiso 1 1 calc R U
C34 C 1.0931(4) 0.8237(3) 0.4532(3) 0.0473(8) 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 124.88(11) . 2_776
O3 Zn1 N1 93.86(9) . .
O4 Zn1 N1 91.56(9) 2_776 .
O3 Zn1 N2 90.16(10) . 1_664
O4 Zn1 N2 85.45(10) 2_776 1_664
N1 Zn1 N2 175.90(9) . 1_664
O3 Zn1 O2 89.91(10) . .
O4 Zn1 O2 144.59(11) 2_776 .
N1 Zn1 O2 92.51(9) . .
N2 Zn1 O2 88.32(10) 1_664 .
O3 Zn1 O1 147.81(10) . .
O4 Zn1 O1 86.93(10) 2_776 .
N1 Zn1 O1 89.61(9) . .
N2 Zn1 O1 87.43(10) 1_664 .
O2 Zn1 O1 57.95(9) . .
O3 Zn1 C29 118.85(11) . .
O4 Zn1 C29 115.62(11) 2_776 .
N1 Zn1 C29 92.60(10) . .
N2 Zn1 C29 86.18(11) 1_664 .
O2 Zn1 C29 29.05(9) . .
O1 Zn1 C29 28.96(9) . .
C1 N1 C5 116.3(2) . .
C1 N1 Zn1 122.42(18) . .
C5 N1 Zn1 121.13(17) . .
C22 N2 C23 117.0(2) . .
C22 N2 Zn1 123.5(2) . 1_446
C23 N2 Zn1 119.43(19) . 1_446
C29 O1 Zn1 89.5(2) . .
C29 O2 Zn1 91.3(2) . .
C34 O3 Zn1 134.4(2) . .
C34 O4 Zn1 143.5(2) . 2_776
N1 C1 C2 123.5(3) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 120.1(3) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C2 C3 C4 116.2(2) . .
C2 C3 C6 121.8(2) . .
C4 C3 C6 121.9(2) . .
C5 C4 C3 119.8(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 124.0(2) . .
N1 C5 H5 118.0 . .
C4 C5 H5 118.0 . .
C11 C6 C7 117.8(2) . .
C11 C6 C3 121.0(2) . .
C7 C6 C3 121.2(2) . .
C8 C7 C6 120.7(3) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 121.6(3) . .
C7 C8 H8 119.2 . .
C9 C8 H8 119.2 . .
C10 C9 C8 117.2(2) . .
C10 C9 C12 122.5(3) . .
C8 C9 C12 119.5(3) . .
C9 C10 C11 121.4(3) . .
C9 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
C6 C11 C10 121.0(3) . .
C6 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C9 C12 C13 119.3(3) . .
C9 C12 C13 116.6(2) . 2_667
C13 C12 C13 89.8(2) . 2_667
C9 C12 H12 109.9 . .
C13 C12 H12 109.9 . .
C13 C12 H12 109.9 2_667 .
C14 C13 C12 119.4(3) . .
C14 C13 C12 114.5(2) . 2_667
C12 C13 C12 90.2(2) . 2_667
C14 C13 H13 110.4 . .
C12 C13 H13 110.4 . .
C12 C13 H13 110.4 2_667 .
C15 C14 C19 117.2(3) . .
C15 C14 C13 124.8(3) . .
C19 C14 C13 117.1(3) . .
C14 C15 C16 121.0(3) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
C17 C16 C15 120.8(3) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 C18 117.7(2) . .
C16 C17 C20 122.2(3) . .
C18 C17 C20 119.8(3) . .
C19 C18 C17 120.5(3) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C14 C19 C18 121.7(3) . .
C14 C19 H19 119.2 . .
C18 C19 H19 119.2 . .
C24 C20 C21 116.5(3) . .
C24 C20 C17 123.0(3) . .
C21 C20 C17 120.2(3) . .
C22 C21 C20 120.1(3) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
N2 C22 C21 123.0(3) . .
N2 C22 H22 118.5 . .
C21 C22 H22 118.5 . .
N2 C23 C24 123.5(3) . .
N2 C23 H23 118.3 . .
C24 C23 H23 118.3 . .
C23 C24 C20 119.8(3) . .
C23 C24 H24 120.1 . .
C20 C24 H24 120.1 . .
C27 C25 C26 121.4(3) 2_675 .
C27 C25 H25 119.3 2_675 .
C26 C25 H25 119.3 . .
C27 C26 C25 117.1(3) . .
C27 C26 C28 122.0(3) . .
C25 C26 C28 120.8(3) . .
C26 C27 C25 121.5(3) . 2_675
C26 C27 H27 119.3 . .
C25 C27 H27 119.3 2_675 .
C26 C28 C29 108.9(3) . .
C26 C28 H28A 109.9 . .
C29 C28 H28A 109.9 . .
C26 C28 H28B 109.9 . .
C29 C28 H28B 109.9 . .
H28A C28 H28B 108.3 . .
O1 C29 O2 121.0(3) . .
O1 C29 C28 119.6(3) . .
O2 C29 C28 119.0(3) . .
O1 C29 Zn1 61.5(2) . .
O2 C29 Zn1 59.63(19) . .
C28 C29 Zn1 169.4(2) . .
C31 C30 C32 121.3(3) . 2_766
C31 C30 H30 119.3 . .
C32 C30 H30 119.3 2_766 .
C30 C31 C32 117.6(3) . .
C30 C31 C33 121.3(4) . .
C32 C31 C33 121.0(3) . .
C31 C32 C30 121.1(3) . 2_766
C31 C32 H32 119.5 . .
C30 C32 H32 119.5 2_766 .
C31 C33 C34 110.4(3) . .
C31 C33 H33A 109.6 . .
C34 C33 H33A 109.6 . .
C31 C33 H33B 109.6 . .
C34 C33 H33B 109.6 . .
H33A C33 H33B 108.1 . .
O4 C34 O3 127.0(3) . .
O4 C34 C33 117.0(3) . .
O3 C34 C33 116.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.038(2) .
Zn1 O4 2.065(3) 2_776
Zn1 N1 2.135(2) .
Zn1 N2 2.168(2) 1_664
Zn1 O2 2.210(3) .
Zn1 O1 2.251(3) .
Zn1 C29 2.560(4) .
N1 C1 1.332(3) .
N1 C5 1.333(3) .
N2 C22 1.333(4) .
N2 C23 1.335(4) .
N2 Zn1 2.168(2) 1_446
O1 C29 1.240(4) .
O2 C29 1.243(4) .
O3 C34 1.247(4) .
O4 C34 1.230(4) .
O4 Zn1 2.065(2) 2_776
C1 C2 1.380(4) .
C1 H1 0.9400 .
C2 C3 1.386(4) .
C2 H2 0.9400 .
C3 C4 1.390(4) .
C3 C6 1.483(3) .
C4 C5 1.372(4) .
C4 H4 0.9400 .
C5 H5 0.9400 .
C6 C11 1.388(4) .
C6 C7 1.393(4) .
C7 C8 1.388(4) .
C7 H7 0.9400 .
C8 C9 1.392(4) .
C8 H8 0.9400 .
C9 C10 1.388(4) .
C9 C12 1.523(4) .
C10 C11 1.389(3) .
C10 H10 0.9400 .
C11 H11 0.9400 .
C12 C13 1.544(4) .
C12 C13 1.608(4) 2_667
C12 H12 0.9900 .
C13 C14 1.525(4) .
C13 C12 1.608(4) 2_667
C13 H13 0.9900 .
C14 C15 1.377(5) .
C14 C19 1.381(4) .
C15 C16 1.397(4) .
C15 H15 0.9400 .
C16 C17 1.380(4) .
C16 H16 0.9400 .
C17 C18 1.386(4) .
C17 C20 1.484(3) .
C18 C19 1.383(4) .
C18 H18 0.9400 .
C19 H19 0.9400 .
C20 C24 1.385(4) .
C20 C21 1.391(4) .
C21 C22 1.384(4) .
C21 H21 0.9400 .
C22 H22 0.9400 .
C23 C24 1.383(4) .
C23 H23 0.9400 .
C24 H24 0.9400 .
C25 C27 1.374(5) 2_675
C25 C26 1.379(5) .
C25 H25 0.9400 .
C26 C27 1.353(5) .
C26 C28 1.517(5) .
C27 C25 1.374(5) 2_675
C27 H27 0.9400 .
C28 C29 1.519(5) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C30 C31 1.375(5) .
C30 C32 1.386(5) 2_766
C30 H30 0.9400 .
C31 C32 1.384(5) .
C31 C33 1.519(4) .
C32 C30 1.386(5) 2_766
C32 H32 0.9400 .
C33 C34 1.527(4) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
