#------------------------------------------------------------------------------
#$Date: 2019-11-24 02:23:49 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236249 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/65/7236517.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_7236517
loop_
_publ_author_name
'Wang, Tao'
'Zhu, Rong-Rong'
'Zhang, Xiao-Feng'
'Yan, Tong'
'Wang, Quan'
'Feng, Jing'
'Zhou, Jie'
'Du, Lin'
'Zhao, Qi-Hua'
_publ_section_title
;
 Assembly of a series of zinc coordination polymers based on
 5-functionalized isophthalic acids and dipyridyl
;
_journal_issue                   14
_journal_name_full               'RSC Advances'
_journal_page_first              7428
_journal_paper_doi               10.1039/C7RA12874F
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C23 H22 N2 O5 Zn'
_chemical_formula_sum            'C23 H22 N2 O5 Zn'
_chemical_formula_weight         471.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-02-08 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.696(2)
_cell_length_b                   14.2482(17)
_cell_length_c                   16.1635(19)
_cell_measurement_reflns_used    2283
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.83
_cell_measurement_theta_min      2.19
_cell_volume                     4305.7(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0453
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12107
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.179
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.178
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2064
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0706
_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)+(0.0894P)²+24.4204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1439
_reflns_number_total             2079
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra12874f2.cif
_cod_data_source_block           4
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               7236517
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x, -y, -z'
'-x, y+1/2, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.2500 0.22581(5) 0.2500 0.0503(2) Uani 1 2 d S TU P A .
O1 O 0.3621(2) 0.2002(3) 0.2175(3) 0.0739(11) Uani 1 1 d . . . . .
O2 O 0.31223(18) 0.1223(3) 0.3176(2) 0.0702(9) Uani 1 1 d . U . . .
N1 N 0.2596(2) 0.3265(3) 0.3446(2) 0.0539(10) Uani 1 1 d . . . . .
C1 C 0.2378(6) 0.3121(8) 0.4171(7) 0.054(3) Uani 0.5 1 d . . P A 1
H1 H 0.2177 0.2537 0.4280 0.065 Uiso 0.5 1 calc R U P A 1
C2 C 0.2411(7) 0.3754(8) 0.4822(7) 0.064(3) Uani 0.5 1 d . . P A 1
H2 H 0.2266 0.3577 0.5350 0.077 Uiso 0.5 1 calc R U P A 1
C3 C 0.2657(3) 0.4630(3) 0.4682(3) 0.0525(12) Uani 1 1 d . . . . .
C4' C 0.3154(7) 0.4566(10) 0.4076(8) 0.085(4) Uani 0.5 1 d . . P A 2
H4' H 0.3528 0.4996 0.4049 0.102 Uiso 0.5 1 calc R U P A 2
C5' C 0.3101(7) 0.3872(10) 0.3513(8) 0.077(4) Uani 0.5 1 d . . P A 2
H5' H 0.3470 0.3828 0.3130 0.092 Uiso 0.5 1 calc R U P A 2
C7 C 0.4358(2) 0.0958(3) 0.2940(3) 0.0503(12) Uani 1 1 d . . . . .
C8 C 0.5000 0.1349(4) 0.2684(4) 0.0450(15) Uani 1 2 d S T P . .
H8 H 0.5000 0.1873 0.2340 0.054 Uiso 1 2 calc R U P . .
C9 C 0.4352(3) 0.0166(3) 0.3443(3) 0.0602(13) Uani 1 1 d . . . . .
H9 H 0.3924 -0.0092 0.3629 0.072 Uiso 1 1 calc R U . . .
C10 C 0.5000 -0.0225(4) 0.3658(4) 0.065(2) Uani 1 2 d DS T P . .
C6 C 0.3658(3) 0.1414(4) 0.2749(3) 0.0563(12) Uani 1 1 d . . . . .
O3 O 0.4850(4) -0.1050(5) 0.4177(5) 0.110(3) Uani 0.5 1 d D U P B -1
C11 C 0.5501(5) -0.1611(8) 0.4409(10) 0.129(3) Uani 0.5 1 d D U P B -1
H11A H 0.5724 -0.1354 0.4901 0.155 Uiso 0.5 1 calc R U P B -1
H11B H 0.5847 -0.1607 0.3962 0.155 Uiso 0.5 1 calc R U P B -1
C15 C 0.5128(13) -0.3822(11) 0.6300(9) 0.175(5) Uani 0.5 1 d D U P B -1
H15A H 0.5499 -0.3357 0.6296 0.263 Uiso 0.5 1 calc R U P B -1
H15B H 0.5338 -0.4436 0.6273 0.263 Uiso 0.5 1 calc R U P B -1
H15C H 0.4853 -0.3766 0.6799 0.263 Uiso 0.5 1 calc R U P B -1
C14 C 0.4640(10) -0.3677(10) 0.5554(9) 0.174(4) Uani 0.5 1 d D U P B -1
H14A H 0.4150 -0.3821 0.5703 0.209 Uiso 0.5 1 calc R U P B -1
H14B H 0.4782 -0.4095 0.5109 0.209 Uiso 0.5 1 calc R U P B -1
C4 C 0.2909(6) 0.4820(7) 0.3881(6) 0.053(3) Uani 0.5 1 d . . P A 1
H4 H 0.3086 0.5415 0.3759 0.064 Uiso 0.5 1 calc R U P A 1
C5 C 0.2899(6) 0.4144(6) 0.3276(6) 0.051(3) Uani 0.5 1 d . . P A 1
H5 H 0.3093 0.4268 0.2757 0.061 Uiso 0.5 1 calc R U P A 1
C1' C 0.2079(6) 0.3309(8) 0.4059(6) 0.053(3) Uani 0.5 1 d . . P A 2
H1' H 0.1708 0.2874 0.4054 0.063 Uiso 0.5 1 calc R U P A 2
C2' C 0.2097(7) 0.3979(8) 0.4676(7) 0.064(3) Uani 0.5 1 d . . P A 2
H2' H 0.1743 0.3997 0.5080 0.076 Uiso 0.5 1 calc R U P A 2
C12 C 0.5226(8) -0.2631(7) 0.4574(9) 0.145(3) Uani 0.5 1 d D U P B -1
H12A H 0.5007 -0.2880 0.4076 0.174 Uiso 0.5 1 calc R U P B -1
H12B H 0.5627 -0.3032 0.4719 0.174 Uiso 0.5 1 calc R U P B -1
C13 C 0.4696(8) -0.2629(9) 0.5258(9) 0.165(3) Uani 0.5 1 d D U P B -1
H13A H 0.4236 -0.2405 0.5063 0.198 Uiso 0.5 1 calc R U P B -1
H13B H 0.4856 -0.2228 0.5706 0.198 Uiso 0.5 1 calc R U P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 '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
N1 Zn1 N1 94.1(2) . 8_545
N1 Zn1 O2 92.97(15) . .
N1 Zn1 O2 150.89(15) 8_545 .
N1 Zn1 O2 150.89(15) . 8_545
N1 Zn1 O2 92.97(15) 8_545 8_545
O2 Zn1 O2 94.5(2) . 8_545
N1 Zn1 O1 101.89(16) . .
N1 Zn1 O1 91.19(15) 8_545 .
O2 Zn1 O1 59.71(14) . .
O2 Zn1 O1 106.17(15) 8_545 .
N1 Zn1 O1 91.19(15) . 8_545
N1 Zn1 O1 101.89(15) 8_545 8_545
O2 Zn1 O1 106.17(15) . 8_545
O2 Zn1 O1 59.71(14) 8_545 8_545
O1 Zn1 O1 160.9(2) . 8_545
N1 Zn1 C6 97.83(15) . .
N1 Zn1 C6 121.14(16) 8_545 .
O2 Zn1 C6 29.77(15) . .
O2 Zn1 C6 102.55(15) 8_545 .
O1 Zn1 C6 29.95(15) . .
O1 Zn1 C6 134.99(17) 8_545 .
N1 Zn1 C6 121.14(16) . 8_545
N1 Zn1 C6 97.82(15) 8_545 8_545
O2 Zn1 C6 102.55(15) . 8_545
O2 Zn1 C6 29.77(15) 8_545 8_545
O1 Zn1 C6 134.99(17) . 8_545
O1 Zn1 C6 29.95(15) 8_545 8_545
C6 Zn1 C6 122.7(2) . 8_545
C6 O1 Zn1 89.2(3) . .
C6 O2 Zn1 90.2(3) . .
C5' N1 C1' 115.0(7) . .
C1 N1 C5 117.4(7) . .
C1 N1 Zn1 122.5(6) . .
C5' N1 Zn1 125.7(6) . .
C1' N1 Zn1 119.4(5) . .
C5 N1 Zn1 120.1(5) . .
N1 C1 C2 125.9(10) . .
N1 C1 H1 117.1 . .
C2 C1 H1 117.1 . .
C3 C2 C1 119.2(10) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 116.7(7) . .
C4' C3 C2' 117.7(8) . .
C4' C3 C3 123.6(6) . 3_566
C2 C3 C3 123.0(7) . 3_566
C4 C3 C3 120.3(6) . 3_566
C2' C3 C3 118.6(6) . 3_566
C3 C4' C5' 119.1(11) . .
C3 C4' H4' 120.4 . .
C5' C4' H4' 120.4 . .
N1 C5' C4' 127.3(11) . .
N1 C5' H5' 116.4 . .
C4' C5' H5' 116.4 . .
C8 C7 C9 120.6(4) . .
C8 C7 C6 121.5(4) . .
C9 C7 C6 117.7(4) . .
C7 C8 C7 119.9(6) . 11_655
C7 C8 H8 120.0 . .
C7 C8 H8 120.0 11_655 .
C10 C9 C7 117.8(5) . .
C10 C9 H9 121.1 . .
C7 C9 H9 121.1 . .
C9 C10 C9 123.2(6) . 11_655
C9 C10 O3 107.4(4) . .
C9 C10 O3 129.3(5) 11_655 .
O2 C6 O1 120.9(5) . .
O2 C6 C7 119.7(5) . .
O1 C6 C7 119.5(4) . .
O2 C6 Zn1 60.0(3) . .
O1 C6 Zn1 60.9(3) . .
C7 C6 Zn1 176.3(4) . .
C10 O3 C11 114.4(7) . .
O3 C11 C12 105.8(8) . .
O3 C11 H11A 110.6 . .
C12 C11 H11A 110.6 . .
O3 C11 H11B 110.6 . .
C12 C11 H11B 110.6 . .
H11A C11 H11B 108.7 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C15 C14 C13 109.2(12) . .
C15 C14 H14A 109.8 . .
C13 C14 H14A 109.8 . .
C15 C14 H14B 109.8 . .
C13 C14 H14B 109.8 . .
H14A C14 H14B 108.3 . .
C5 C4 C3 121.1(8) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C5 N1 119.5(8) . .
C4 C5 H5 120.2 . .
N1 C5 H5 120.2 . .
N1 C1' C2' 122.1(9) . .
N1 C1' H1' 119.0 . .
C2' C1' H1' 119.0 . .
C1' C2' C3 118.7(10) . .
C1' C2' H2' 120.6 . .
C3 C2' H2' 120.6 . .
C13 C12 C11 110.1(10) . .
C13 C12 H12A 109.6 . .
C11 C12 H12A 109.6 . .
C13 C12 H12B 109.6 . .
C11 C12 H12B 109.6 . .
H12A C12 H12B 108.2 . .
C12 C13 C14 105.6(11) . .
C12 C13 H13A 110.6 . .
C14 C13 H13A 110.6 . .
C12 C13 H13B 110.6 . .
C14 C13 H13B 110.6 . .
H13A C13 H13B 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.104(4) .
Zn1 N1 2.104(4) 8_545
Zn1 O2 2.173(4) .
Zn1 O2 2.173(4) 8_545
Zn1 O1 2.192(4) .
Zn1 O1 2.192(4) 8_545
Zn1 C6 2.509(5) .
Zn1 C6 2.509(5) 8_545
O1 C6 1.253(6) .
O2 C6 1.246(6) .
N1 C1 1.257(11) .
N1 C5' 1.284(14) .
N1 C1' 1.386(11) .
N1 C5 1.402(10) .
C1 C2 1.388(16) .
C1 H1 0.9300 .
C2 C3 1.349(12) .
C2 H2 0.9300 .
C3 C4' 1.352(14) .
C3 C4 1.403(11) .
C3 C2' 1.400(13) .
C3 C3 1.474(9) 3_566
C4' C5' 1.348(18) .
C4' H4' 0.9300 .
C5' H5' 0.9300 .
C7 C8 1.386(5) .
C7 C9 1.392(7) .
C7 C6 1.494(7) .
C8 C7 1.386(5) 11_655
C8 H8 0.9300 .
C9 C10 1.378(6) .
C9 H9 0.9300 .
C10 C9 1.378(6) 11_655
C10 O3 1.471(7) .
O3 C11 1.503(8) .
C11 C12 1.564(13) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C15 C14 1.526(16) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C14 C13 1.572(14) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C4 C5 1.373(14) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C1' C2' 1.381(15) .
C1' H1' 0.9300 .
C2' H2' 0.9300 .
C12 C13 1.485(15) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5'_b N1 C1_a C2_a 27.4(15) . .
C1' N1 C1 C2 -86.6(19) . .
C5 N1 C1 C2 -0.1(15) . .
Zn1 N1 C1 C2 -178.8(9) . .
N1 C1 C2 C3 4.2(18) . .
C1 C2 C3 C4' -32.2(14) . .
C1 C2 C3 C4 -4.0(15) . .
C1 C2 C3 C2' 84.0(17) . .
C1 C2 C3 C3 175.0(8) . 3_566
C2 C3 C4' C5' 28.6(16) . .
C4 C3 C4' C5' -86.5(19) . .
C2' C3 C4' C5' -1.8(17) . .
C3 C3 C4' C5' -178.8(10) 3_566 .
C1 N1 C5' C4' -32.2(17) . .
C1' N1 C5' C4' -4.2(18) . .
C5 N1 C5' C4' 87(2) . .
Zn1 N1 C5' C4' 175.1(11) . .
C3 C4' C5' N1 4(2) . .
C9 C7 C8 C7 -1.0(9) . 11_655
C6 C7 C8 C7 173.7(4) . 11_655
C8 C7 C9 C10 -1.6(8) . .
C6 C7 C9 C10 -176.4(5) . .
C7 C9 C10 C9 4.3(11) . 11_655
C7 C9 C10 O3 -179.4(5) . .
Zn1 O2 C6 O1 -2.5(5) . .
Zn1 O2 C6 C7 175.7(4) . .
Zn1 O1 C6 O2 2.5(5) . .
Zn1 O1 C6 C7 -175.7(4) . .
C8 C7 C6 O2 -158.7(5) . .
C9 C7 C6 O2 16.1(7) . .
C8 C7 C6 O1 19.6(7) . .
C9 C7 C6 O1 -165.6(5) . .
C9 C10 O3 C11 175.0(9) . .
C9 C10 O3 C11 -8.9(13) 11_655 .
C10 O3 C11 C12 -154.3(9) . .
C4' C3 C4 C5 76.0(17) . .
C2 C3 C4 C5 0.3(14) . .
C2' C3 C4 C5 -32.2(13) . .
C3 C3 C4 C5 -178.7(8) 3_566 .
C3 C4 C5 N1 3.6(15) . .
C1 N1 C5 C4 -3.7(13) . .
C5' N1 C5 C4 -74.8(17) . .
C1' N1 C5 C4 26.5(12) . .
Zn1 N1 C5 C4 175.0(8) . .
C1 N1 C1' C2' 77.9(17) . .
C5' N1 C1' C2' 2.1(14) . .
C5 N1 C1' C2' -28.5(13) . .
Zn1 N1 C1' C2' -177.3(8) . .
N1 C1' C2' C3 -0.2(16) . .
C4' C3 C2' C1' 0.1(15) . .
C2 C3 C2' C1' -75.6(16) . .
C4 C3 C2' C1' 30.1(13) . .
C3 C3 C2' C1' 177.3(8) 3_566 .
O3 C11 C12 C13 -60.1(15) . .
C11 C12 C13 C14 -162.9(12) . .
C15 C14 C13 C12 96.3(16) . .
