#------------------------------------------------------------------------------
#$Date: 2019-11-24 02:23:49 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236249 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/65/7236518.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_7236518
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         'C24 H22 N2 O5 Zn'
_chemical_formula_sum            'C24 H22 N2 O5 Zn'
_chemical_formula_weight         483.80
_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
_audit_update_record
;
2018-02-08 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                99.022(10)
_cell_angle_beta                 93.005(10)
_cell_angle_gamma                114.363(9)
_cell_formula_units_Z            2
_cell_length_a                   8.482(7)
_cell_length_b                   10.245(8)
_cell_length_c                   15.967(12)
_cell_measurement_reflns_used    2045
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      4.26
_cell_volume                     1237.7(17)
_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 0.959
_diffrn_measured_fraction_theta_max 0.984
_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  0.0366
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9713
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.605
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.026
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0431P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3320
_reflns_number_total             4356
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra12874f2.cif
_cod_data_source_block           7
_cod_database_code               7236518
_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, -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 1.07396(4) 0.34006(3) 0.21863(2) 0.02976(12) Uani 1 1 d . .
O2 O 0.8203(3) 0.0638(2) 0.17458(13) 0.0443(5) Uani 1 1 d . .
O4 O 0.2486(3) -0.4844(2) 0.29778(12) 0.0410(5) Uani 1 1 d . .
O1 O 0.9490(2) 0.2144(2) 0.29801(12) 0.0389(5) Uani 1 1 d . .
O3 O 0.3030(3) -0.4088(2) 0.17583(13) 0.0443(6) Uani 1 1 d . .
O5 O 0.6663(3) -0.0805(2) 0.52175(13) 0.0667(8) Uani 1 1 d . .
N1 N 1.2092(3) 0.2423(2) 0.15346(15) 0.0318(6) Uani 1 1 d . .
N2 N 0.9008(3) 0.3947(2) 0.15700(15) 0.0327(6) Uani 1 1 d . .
C22 C 0.7970(4) 0.0379(3) 0.66325(19) 0.0477(8) Uani 1 1 d . .
H22A H 0.8213 -0.0441 0.6716 0.057 Uiso 1 1 calc R U
H22B H 0.6808 0.0182 0.6777 0.057 Uiso 1 1 calc R U
C19 C 0.8367(4) 0.0923(3) 0.25372(19) 0.0332(7) Uani 1 1 d . .
C23 C 0.9289(4) 0.1759(3) 0.72282(19) 0.0490(9) Uani 1 1 d . .
H23A H 1.0452 0.1934 0.7094 0.059 Uiso 1 1 calc R U
H23B H 0.9070 0.2582 0.7126 0.059 Uiso 1 1 calc R U
C24 C 0.9223(5) 0.1678(4) 0.8162(2) 0.0675(11) Uani 1 1 d . .
H24A H 0.9518 0.0908 0.8277 0.101 Uiso 1 1 calc R U
H24B H 0.8068 0.1483 0.8298 0.101 Uiso 1 1 calc R U
H24C H 1.0042 0.2591 0.8506 0.101 Uiso 1 1 calc R U
C21 C 0.8020(4) 0.0509(3) 0.57164(19) 0.0498(9) Uani 1 1 d . .
H21A H 0.7832 0.1352 0.5627 0.060 Uiso 1 1 calc R U
H21B H 0.9147 0.0628 0.5549 0.060 Uiso 1 1 calc R U
C20 C 0.3343(4) -0.3902(3) 0.25387(19) 0.0329(7) Uani 1 1 d . .
C5 C 1.3373(4) 0.2297(3) 0.19933(19) 0.0358(7) Uani 1 1 d . .
H5 H 1.3632 0.2704 0.2574 0.043 Uiso 1 1 calc R U
C14 C 0.5873(3) -0.1480(3) 0.25813(18) 0.0325(7) Uani 1 1 d . .
H14 H 0.5670 -0.1657 0.1987 0.039 Uiso 1 1 calc R U
C9 C 0.6613(4) 0.4763(3) 0.07904(19) 0.0342(7) Uani 1 1 d . .
C3 C 1.4003(4) 0.0995(3) 0.07731(19) 0.0341(7) Uani 1 1 d . .
C7 C 0.8151(4) 0.4579(3) 0.20312(19) 0.0373(7) Uani 1 1 d . .
H7 H 0.8357 0.4740 0.2624 0.045 Uiso 1 1 calc R U
C12 C 0.5309(4) 0.5162(3) 0.04090(19) 0.0396(8) Uani 1 1 d . .
H12 H 0.4875 0.5693 0.0778 0.047 Uiso 1 1 calc R U
C2 C 1.2674(4) 0.1125(3) 0.02941(19) 0.0404(8) Uani 1 1 d . .
H2 H 1.2408 0.0746 -0.0290 0.049 Uiso 1 1 calc R U
C6 C 1.5044(4) 0.0267(3) 0.04039(18) 0.0389(7) Uani 1 1 d . .
H6 H 1.5847 0.0175 0.0782 0.047 Uiso 1 1 calc R U
C15 C 0.4819(4) -0.2510(3) 0.30200(18) 0.0329(7) Uani 1 1 d . .
C16 C 0.5136(4) -0.2236(3) 0.39053(19) 0.0431(8) Uani 1 1 d . .
H16 H 0.4441 -0.2921 0.4206 0.052 Uiso 1 1 calc R U
C8 C 0.6977(4) 0.5003(3) 0.16682(19) 0.0385(7) Uani 1 1 d . .
H8 H 0.6425 0.5453 0.2016 0.046 Uiso 1 1 calc R U
C10 C 0.7520(4) 0.4122(4) 0.03094(19) 0.0423(8) Uani 1 1 d . .
H10 H 0.7343 0.3953 -0.0285 0.051 Uiso 1 1 calc R U
C4 C 1.4325(4) 0.1587(3) 0.16367(19) 0.0378(7) Uani 1 1 d . .
H4 H 1.5188 0.1508 0.1981 0.045 Uiso 1 1 calc R U
C13 C 0.7227(4) -0.0190(3) 0.30166(18) 0.0309(7) Uani 1 1 d . .
C11 C 0.8675(4) 0.3743(4) 0.0722(2) 0.0437(8) Uani 1 1 d . .
H11 H 0.9268 0.3315 0.0389 0.052 Uiso 1 1 calc R U
C1 C 1.1759(4) 0.1825(3) 0.0700(2) 0.0411(8) Uani 1 1 d . .
H1 H 1.0858 0.1886 0.0375 0.049 Uiso 1 1 calc R U
C17 C 0.6482(4) -0.0949(3) 0.43443(19) 0.0450(8) Uani 1 1 d . .
C18 C 0.7515(4) 0.0072(3) 0.39063(19) 0.0399(8) Uani 1 1 d . .
H18 H 0.8409 0.0940 0.4205 0.048 Uiso 1 1 calc R U
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
O1 Zn1 O4 102.39(10) . 1_665
O1 Zn1 N2 107.55(10) . .
O4 Zn1 N2 109.19(11) 1_665 .
O1 Zn1 N1 107.61(10) . .
O4 Zn1 N1 106.73(11) 1_665 .
N2 Zn1 N1 121.71(11) . .
C20 O4 Zn1 108.65(18) . 1_445
C19 O1 Zn1 108.41(18) . .
C17 O5 C21 118.1(2) . .
C1 N1 C5 117.0(2) . .
C1 N1 Zn1 126.0(2) . .
C5 N1 Zn1 116.9(2) . .
C11 N2 C7 116.5(2) . .
C11 N2 Zn1 124.5(2) . .
C7 N2 Zn1 119.1(2) . .
C21 C22 C23 112.1(3) . .
C21 C22 H22A 109.2 . .
C23 C22 H22A 109.2 . .
C21 C22 H22B 109.2 . .
C23 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
O2 C19 O1 122.7(3) . .
O2 C19 C13 120.0(3) . .
O1 C19 C13 117.3(3) . .
C24 C23 C22 113.2(3) . .
C24 C23 H23A 108.9 . .
C22 C23 H23A 108.9 . .
C24 C23 H23B 108.9 . .
C22 C23 H23B 108.9 . .
H23A C23 H23B 107.7 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O5 C21 C22 107.5(3) . .
O5 C21 H21A 110.2 . .
C22 C21 H21A 110.2 . .
O5 C21 H21B 110.2 . .
C22 C21 H21B 110.2 . .
H21A C21 H21B 108.5 . .
O3 C20 O4 123.4(3) . .
O3 C20 C15 119.6(3) . .
O4 C20 C15 117.1(3) . .
N1 C5 C4 122.6(3) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
C15 C14 C13 120.9(3) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C8 C9 C10 116.8(3) . .
C8 C9 C12 120.0(3) . .
C10 C9 C12 123.2(3) . .
C4 C3 C2 117.2(3) . .
C4 C3 C6 119.6(3) . .
C2 C3 C6 123.2(3) . .
N2 C7 C8 122.9(3) . .
N2 C7 H7 118.5 . .
C8 C7 H7 118.5 . .
C12 C12 C9 126.0(4) 2_665 .
C12 C12 H12 117.0 2_665 .
C9 C12 H12 117.0 . .
C1 C2 C3 119.0(3) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C6 C6 C3 126.4(4) 2_855 .
C6 C6 H6 116.8 2_855 .
C3 C6 H6 116.8 . .
C16 C15 C14 119.0(3) . .
C16 C15 C20 120.7(3) . .
C14 C15 C20 120.3(3) . .
C17 C16 C15 120.4(3) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C7 C8 C9 120.3(3) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C11 C10 C9 119.1(3) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
C3 C4 C5 120.4(3) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C14 C13 C18 119.2(3) . .
C14 C13 C19 120.6(3) . .
C18 C13 C19 120.1(3) . .
N2 C11 C10 124.3(3) . .
N2 C11 H11 117.8 . .
C10 C11 H11 117.8 . .
N1 C1 C2 123.8(3) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
O5 C17 C18 124.8(3) . .
O5 C17 C16 114.9(3) . .
C18 C17 C16 120.3(3) . .
C17 C18 C13 120.1(3) . .
C17 C18 H18 119.9 . .
C13 C18 H18 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.978(2) .
Zn1 O4 1.980(2) 1_665
Zn1 N2 2.035(2) .
Zn1 N1 2.037(2) .
O2 C19 1.238(3) .
O4 C20 1.280(3) .
O4 Zn1 1.980(2) 1_445
O1 C19 1.281(3) .
O3 C20 1.228(3) .
O5 C17 1.372(4) .
O5 C21 1.436(4) .
N1 C1 1.339(4) .
N1 C5 1.340(4) .
N2 C11 1.335(4) .
N2 C7 1.336(4) .
C22 C21 1.491(4) .
C22 C23 1.522(4) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C19 C13 1.504(4) .
C23 C24 1.509(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C20 C15 1.508(4) .
C5 C4 1.381(4) .
C5 H5 0.9300 .
C14 C15 1.387(4) .
C14 C13 1.388(4) .
C14 H14 0.9300 .
C9 C8 1.380(4) .
C9 C10 1.391(4) .
C9 C12 1.463(4) .
C3 C4 1.381(4) .
C3 C2 1.392(4) .
C3 C6 1.464(4) .
C7 C8 1.375(4) .
C7 H7 0.9300 .
C12 C12 1.319(6) 2_665
C12 H12 0.9300 .
C2 C1 1.380(4) .
C2 H2 0.9300 .
C6 C6 1.305(6) 2_855
C6 H6 0.9300 .
C15 C16 1.387(4) .
C16 C17 1.385(4) .
C16 H16 0.9300 .
C8 H8 0.9300 .
C10 C11 1.367(4) .
C10 H10 0.9300 .
C4 H4 0.9300 .
C13 C18 1.393(4) .
C11 H11 0.9300 .
C1 H1 0.9300 .
C17 C18 1.374(4) .
C18 H18 0.9300 .
