#------------------------------------------------------------------------------
#$Date: 2019-11-24 02:23:49 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236249 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/65/7236520.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_7236520
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 H20 N2 O5 Zn, H2 O'
_chemical_formula_sum            'C23 H22 N2 O6 Zn'
_chemical_formula_weight         487.79
_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   mixed
_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                100.477(2)
_cell_angle_beta                 100.808(2)
_cell_angle_gamma                113.570(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5648(16)
_cell_length_b                   11.4815(16)
_cell_length_c                   11.5626(16)
_cell_measurement_reflns_used    2098
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.37
_cell_measurement_theta_min      2.33
_cell_volume                     1095.7(3)
_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 0.986
_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  0.0340
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8549
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.871
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.163
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0401
_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)+(0.0466P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2889
_reflns_number_total             3858
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra12874f2.cif
_cod_data_source_block           6
_cod_database_code               7236520
_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 0.18572(4) 0.87941(3) 0.12229(3) 0.03277(14) Uani 1 1 d . .
O1 O 0.2793(2) 0.8181(2) 0.00614(19) 0.0411(5) Uani 1 1 d . .
O3 O 0.9685(2) 0.8527(2) 0.0635(2) 0.0434(6) Uani 1 1 d . .
O2 O 0.5164(3) 0.9380(2) 0.1427(2) 0.0542(7) Uani 1 1 d . .
O5 O 0.3099(3) 0.4271(2) -0.2262(2) 0.0604(7) Uani 1 1 d . .
O4 O 0.9134(3) 0.6527(3) -0.0457(3) 0.0741(9) Uani 1 1 d . .
N1 N 0.2733(3) 1.0690(2) 0.2325(2) 0.0338(6) Uani 1 1 d . .
N2 N 0.1772(3) 0.7638(2) 0.2412(2) 0.0385(6) Uani 1 1 d . .
C7 C 0.4277(4) 0.8475(3) 0.0497(3) 0.0350(7) Uani 1 1 d . .
C12 C 0.4293(4) 1.1493(3) 0.2880(3) 0.0422(8) Uani 1 1 d . .
H12 H 0.5029 1.1188 0.2736 0.051 Uiso 1 1 calc R U
C20 C 0.0762(4) 0.5870(3) 0.3802(3) 0.0423(8) Uani 1 1 d . .
C2 C 0.6472(3) 0.7933(3) 0.0104(3) 0.0351(7) Uani 1 1 d . .
H2 H 0.7211 0.8766 0.0620 0.042 Uiso 1 1 calc R U
C8 C 0.8714(4) 0.7365(3) -0.0080(3) 0.0396(8) Uani 1 1 d . .
C5 C 0.4275(4) 0.5463(3) -0.1483(3) 0.0428(8) Uani 1 1 d . .
C1 C 0.4844(3) 0.7578(3) -0.0159(3) 0.0349(7) Uani 1 1 d . .
C16 C 0.1715(4) 1.1162(3) 0.2541(3) 0.0409(8) Uani 1 1 d . .
H16 H 0.0633 1.0622 0.2162 0.049 Uiso 1 1 calc R U
C4 C 0.5883(4) 0.5801(3) -0.1195(3) 0.0407(8) Uani 1 1 d . .
H4 H 0.6229 0.5201 -0.1527 0.049 Uiso 1 1 calc R U
C3 C 0.6984(3) 0.7045(3) -0.0403(3) 0.0346(7) Uani 1 1 d . .
C14 C 0.3771(4) 1.3232(3) 0.3882(3) 0.0368(8) Uani 1 1 d . .
C6 C 0.3747(4) 0.6347(3) -0.0965(3) 0.0415(8) Uani 1 1 d . .
H6 H 0.2664 0.6114 -0.1158 0.050 Uiso 1 1 calc R U
C15 C 0.2175(4) 1.2403(3) 0.3292(3) 0.0417(8) Uani 1 1 d . .
H15 H 0.1413 1.2687 0.3404 0.050 Uiso 1 1 calc R U
C13 C 0.4843(4) 1.2745(3) 0.3648(3) 0.0438(8) Uani 1 1 d . .
H13 H 0.5931 1.3268 0.4013 0.053 Uiso 1 1 calc R U
C17 C 0.4265(4) 1.4551(3) 0.4684(3) 0.0423(8) Uani 1 1 d . .
H17 H 0.3457 1.4789 0.4760 0.051 Uiso 1 1 calc R U
C19 C 0.0745(4) 0.5435(3) 0.2604(3) 0.0440(9) Uani 1 1 d . .
H19 H 0.0394 0.4538 0.2239 0.053 Uiso 1 1 calc R U
C22 C 0.1877(4) 0.8064(3) 0.3602(3) 0.0468(9) Uani 1 1 d . .
H22 H 0.2297 0.8971 0.3960 0.056 Uiso 1 1 calc R U
C23 C 0.0055(4) 0.4875(4) 0.4451(3) 0.0479(9) Uani 1 1 d . .
H23 H -0.0346 0.3987 0.4020 0.057 Uiso 1 1 calc R U
C18 C 0.1247(4) 0.6332(3) 0.1952(3) 0.0434(8) Uani 1 1 d . .
H18 H 0.1221 0.6015 0.1144 0.052 Uiso 1 1 calc R U
C9 C 0.3544(4) 0.3264(3) -0.2711(3) 0.0459(9) Uani 1 1 d . .
H9A H 0.4131 0.3103 -0.2030 0.055 Uiso 1 1 calc R U
H9B H 0.4221 0.3546 -0.3235 0.055 Uiso 1 1 calc R U
C21 C 0.1398(4) 0.7231(3) 0.4320(3) 0.0483(9) Uani 1 1 d . .
H21 H 0.1498 0.7574 0.5141 0.058 Uiso 1 1 calc R U
C10 C 0.2062(5) 0.2029(4) -0.3423(4) 0.0616(11) Uani 1 1 d . .
H10A H 0.1457 0.2216 -0.4073 0.074 Uiso 1 1 calc R U
H10B H 0.1410 0.1745 -0.2884 0.074 Uiso 1 1 calc R U
C11 C 0.2418(5) 0.0920(4) -0.3981(4) 0.0766(13) Uani 1 1 d . .
H11A H 0.2962 0.1158 -0.4583 0.115 Uiso 1 1 calc R U
H11B H 0.1439 0.0124 -0.4366 0.115 Uiso 1 1 calc R U
H11C H 0.3080 0.0773 -0.3348 0.115 Uiso 1 1 calc R U
O1W O 0.8284(5) 0.1681(4) 0.2404(3) 0.0720(10) Uani 1 1 d . .
H1WA H 0.767(5) 0.108(4) 0.228(4) 0.07(2) Uiso 1 1 d . .
H1WB H 0.808(6) 0.192(5) 0.181(5) 0.10(2) Uiso 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
O1 Zn1 O3 118.42(9) . 1_455
O1 Zn1 N1 126.47(9) . .
O3 Zn1 N1 96.08(9) 1_455 .
O1 Zn1 N2 103.52(10) . .
O3 Zn1 N2 104.93(10) 1_455 .
N1 Zn1 N2 105.37(10) . .
C7 O1 Zn1 115.1(2) . .
C8 O3 Zn1 114.41(19) . 1_655
C5 O5 C9 118.2(2) . .
C16 N1 C12 117.1(3) . .
C16 N1 Zn1 118.9(2) . .
C12 N1 Zn1 124.0(2) . .
C22 N2 C18 116.2(3) . .
C22 N2 Zn1 122.9(2) . .
C18 N2 Zn1 119.2(2) . .
O2 C7 O1 123.1(3) . .
O2 C7 C1 121.0(3) . .
O1 C7 C1 115.8(3) . .
N1 C12 C13 122.7(3) . .
N1 C12 H12 118.6 . .
C13 C12 H12 118.6 . .
C19 C20 C21 117.4(3) . .
C19 C20 C23 119.0(3) . .
C21 C20 C23 123.6(3) . .
C3 C2 C1 120.0(3) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
O4 C8 O3 123.3(3) . .
O4 C8 C3 120.4(3) . .
O3 C8 C3 116.3(3) . .
O5 C5 C6 115.5(3) . .
O5 C5 C4 124.2(3) . .
C6 C5 C4 120.4(3) . .
C6 C1 C2 119.7(3) . .
C6 C1 C7 120.0(3) . .
C2 C1 C7 120.1(3) . .
N1 C16 C15 123.5(3) . .
N1 C16 H16 118.2 . .
C15 C16 H16 118.2 . .
C5 C4 C3 119.7(3) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C2 C3 C4 120.3(3) . .
C2 C3 C8 121.3(3) . .
C4 C3 C8 118.4(3) . .
C15 C14 C13 116.6(3) . .
C15 C14 C17 120.3(3) . .
C13 C14 C17 123.2(3) . .
C5 C6 C1 119.9(3) . .
C5 C6 H6 120.1 . .
C1 C6 H6 120.1 . .
C16 C15 C14 120.0(3) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C12 C13 C14 120.1(3) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C17 C17 C14 127.4(4) 2_686 .
C17 C17 H17 116.3 2_686 .
C14 C17 H17 116.3 . .
C18 C19 C20 119.7(3) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
N2 C22 C21 123.7(3) . .
N2 C22 H22 118.2 . .
C21 C22 H22 118.2 . .
C23 C23 C20 126.2(4) 2_566 .
C23 C23 H23 116.9 2_566 .
C20 C23 H23 116.9 . .
N2 C18 C19 123.7(3) . .
N2 C18 H18 118.2 . .
C19 C18 H18 118.2 . .
O5 C9 C10 108.3(3) . .
O5 C9 H9A 110.0 . .
C10 C9 H9A 110.0 . .
O5 C9 H9B 110.0 . .
C10 C9 H9B 110.0 . .
H9A C9 H9B 108.4 . .
C22 C21 C20 119.1(3) . .
C22 C21 H21 120.5 . .
C20 C21 H21 120.5 . .
C9 C10 C11 112.1(3) . .
C9 C10 H10A 109.2 . .
C11 C10 H10A 109.2 . .
C9 C10 H10B 109.2 . .
C11 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
H1WA O1W H1WB 103(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9264(19) .
Zn1 O3 1.938(2) 1_455
Zn1 N1 2.048(2) .
Zn1 N2 2.068(3) .
O1 C7 1.292(3) .
O3 C8 1.283(4) .
O3 Zn1 1.938(2) 1_655
O2 C7 1.226(4) .
O5 C5 1.375(4) .
O5 C9 1.430(4) .
O4 C8 1.225(4) .
N1 C16 1.330(4) .
N1 C12 1.347(4) .
N2 C22 1.344(4) .
N2 C18 1.338(4) .
C7 C1 1.500(4) .
C12 C13 1.374(4) .
C12 H12 0.9300 .
C20 C19 1.379(4) .
C20 C21 1.390(4) .
C20 C23 1.487(5) .
C2 C3 1.383(4) .
C2 C1 1.397(4) .
C2 H2 0.9300 .
C8 C3 1.498(4) .
C5 C6 1.395(4) .
C5 C4 1.382(4) .
C1 C6 1.391(4) .
C16 C15 1.373(4) .
C16 H16 0.9300 .
C4 C3 1.396(4) .
C4 H4 0.9300 .
C14 C15 1.383(4) .
C14 C13 1.395(4) .
C14 C17 1.460(4) .
C6 H6 0.9300 .
C15 H15 0.9300 .
C13 H13 0.9300 .
C17 C17 1.324(6) 2_686
C17 H17 0.9300 .
C19 C18 1.372(4) .
C19 H19 0.9300 .
C22 C21 1.377(4) .
C22 H22 0.9300 .
C23 C23 1.283(6) 2_566
C23 H23 0.9300 .
C18 H18 0.9300 .
C9 C10 1.493(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C21 H21 0.9300 .
C10 C11 1.511(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
O1W H1WA 0.67(4) .
O1W H1WB 0.80(5) .
