#------------------------------------------------------------------------------
#$Date: 2019-11-24 02:23:49 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236249 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/65/7236516.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_7236516
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         ' C22 H18 N2 O5 Zn, H2 O'
_chemical_formula_sum            'C22 H20 N2 O6 Zn'
_chemical_formula_weight         473.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 113.667(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6150(15)
_cell_length_b                   26.006(4)
_cell_length_c                   10.0175(17)
_cell_measurement_reflns_used    1257
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.15
_cell_measurement_theta_min      2.35
_cell_volume                     2055.6(6)
_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 0.967
_diffrn_measured_fraction_theta_max 0.996
_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  0.0740
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11538
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.566
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.238
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0487
_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          0.0975
_refine_ls_wR_factor_ref         0.1112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2215
_reflns_number_total             3615
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra12874f2.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7236516
_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'
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 0.74471(6) 0.11807(2) 1.05554(5) 0.02842(17) Uani 1 1 d . .
O1 O 0.6060(3) 0.07107(11) 0.8972(3) 0.0409(8) Uani 1 1 d . .
O2 O 0.4961(4) 0.14488(11) 0.7928(3) 0.0441(9) Uani 1 1 d . .
O4 O -0.0256(4) 0.14215(12) 0.3260(3) 0.0432(8) Uani 1 1 d . .
O3 O -0.0993(3) 0.06973(11) 0.2008(3) 0.0384(8) Uani 1 1 d . .
O5 O 0.3133(4) -0.06344(11) 0.5321(3) 0.0532(10) Uani 1 1 d . .
N2 N 1.5899(4) 0.34574(14) 0.6339(4) 0.0316(9) Uani 1 1 d . .
N1 N 0.8968(4) 0.15824(13) 0.9801(4) 0.0310(9) Uani 1 1 d . .
C12 C 1.4896(5) 0.37452(18) 0.6754(5) 0.0370(11) Uani 1 1 d . .
H12 H 1.4924 0.4100 0.6658 0.044 Uiso 1 1 calc R U
C11 C 1.3812(5) 0.35359(17) 0.7323(5) 0.0375(11) Uani 1 1 d . .
H11 H 1.3133 0.3752 0.7600 0.045 Uiso 1 1 calc R U
C10 C 1.3727(5) 0.30083(17) 0.7483(4) 0.0309(10) Uani 1 1 d . .
C9 C 1.4814(5) 0.27132(17) 0.7062(5) 0.0394(12) Uani 1 1 d . .
H9 H 1.4822 0.2357 0.7149 0.047 Uiso 1 1 calc R U
C8 C 1.5870(6) 0.29476(18) 0.6521(5) 0.0417(12) Uani 1 1 d . .
H8 H 1.6597 0.2743 0.6270 0.050 Uiso 1 1 calc R U
C7 C 1.2552(5) 0.27831(18) 0.8032(5) 0.0393(12) Uani 1 1 d . .
H7 H 1.1908 0.3009 0.8319 0.047 Uiso 1 1 calc R U
C6 C 1.2316(5) 0.22866(18) 0.8160(5) 0.0383(12) Uani 1 1 d . .
H6 H 1.2963 0.2061 0.7874 0.046 Uiso 1 1 calc R U
C5 C 1.0072(5) 0.13102(16) 0.9458(5) 0.0345(11) Uani 1 1 d . .
H5 H 1.0114 0.0956 0.9597 0.041 Uiso 1 1 calc R U
C4 C 1.1144(5) 0.15270(18) 0.8910(5) 0.0366(12) Uani 1 1 d . .
H4 H 1.1878 0.1320 0.8674 0.044 Uiso 1 1 calc R U
C3 C 1.1135(5) 0.20560(18) 0.8708(4) 0.0324(11) Uani 1 1 d . .
C2 C 0.9977(5) 0.23413(17) 0.9062(5) 0.0378(12) Uani 1 1 d . .
H2 H 0.9920 0.2697 0.8952 0.045 Uiso 1 1 calc R U
C1 C 0.8929(5) 0.20907(17) 0.9573(5) 0.0384(12) Uani 1 1 d . .
H1 H 0.8143 0.2285 0.9775 0.046 Uiso 1 1 calc R U
C13 C 0.3788(5) 0.06796(16) 0.6617(5) 0.0308(10) Uani 1 1 d . .
C14 C 0.2465(5) 0.09403(16) 0.5519(5) 0.0323(10) Uani 1 1 d . .
H14 H 0.2337 0.1293 0.5589 0.039 Uiso 1 1 calc R U
C15 C 0.1342(5) 0.06696(16) 0.4321(4) 0.0297(10) Uani 1 1 d . .
C16 C 0.1549(5) 0.01434(17) 0.4221(5) 0.0373(12) Uani 1 1 d . .
H16 H 0.0810 -0.0036 0.3413 0.045 Uiso 1 1 calc R U
C17 C 0.2838(5) -0.01165(17) 0.5305(5) 0.0382(12) Uani 1 1 d . .
C18 C 0.3964(5) 0.01554(17) 0.6505(5) 0.0364(12) Uani 1 1 d . .
H18 H 0.4841 -0.0018 0.7236 0.044 Uiso 1 1 calc R U
C19 C 0.4999(5) 0.09751(18) 0.7907(5) 0.0316(11) Uani 1 1 d . .
C20 C -0.0056(5) 0.09574(18) 0.3143(5) 0.0312(11) Uani 1 1 d . .
C21 C 0.2105(6) -0.09268(17) 0.4075(5) 0.0435(13) Uani 1 1 d . .
H21A H 0.2243 -0.0805 0.3214 0.052 Uiso 1 1 calc R U
H21B H 0.0919 -0.0898 0.3911 0.052 Uiso 1 1 calc R U
C22 C 0.2691(6) -0.14793(18) 0.4396(5) 0.0572(15) Uani 1 1 d . .
H22A H 0.2040 -0.1691 0.3578 0.086 Uiso 1 1 calc R U
H22B H 0.2536 -0.1595 0.5244 0.086 Uiso 1 1 calc R U
H22C H 0.3869 -0.1501 0.4569 0.086 Uiso 1 1 calc R U
O1W O 0.2157(8) 0.0258(2) 0.9726(8) 0.278(5) Uani 1 1 d . .
H1WA H 0.1486 0.0082 0.9012 0.417 Uiso 1 1 d R U
H1WB H 0.3102 0.0103 1.0115 0.417 Uiso 1 1 d 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 O3 102.12(12) . 1_656
O1 Zn1 N2 108.51(13) . 4_466
O3 Zn1 N2 111.52(13) 1_656 4_466
O1 Zn1 N1 106.84(13) . .
O3 Zn1 N1 104.43(13) 1_656 .
N2 Zn1 N1 121.63(14) 4_466 .
C19 O1 Zn1 109.5(3) . .
C20 O3 Zn1 108.3(3) . 1_454
C17 O5 C21 117.9(3) . .
C12 N2 C8 117.7(4) . .
C12 N2 Zn1 118.0(3) . 4_665
C8 N2 Zn1 124.2(3) . 4_665
C5 N1 C1 116.8(4) . .
C5 N1 Zn1 116.9(3) . .
C1 N1 Zn1 126.3(3) . .
N2 C12 C11 122.5(4) . .
N2 C12 H12 118.8 . .
C11 C12 H12 118.8 . .
C12 C11 C10 120.8(4) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C10 C9 115.7(4) . .
C11 C10 C7 121.3(4) . .
C9 C10 C7 123.0(4) . .
C8 C9 C10 120.3(4) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
N2 C8 C9 123.0(4) . .
N2 C8 H8 118.5 . .
C9 C8 H8 118.5 . .
C6 C7 C10 126.0(4) . .
C6 C7 H7 117.0 . .
C10 C7 H7 117.0 . .
C7 C6 C3 126.5(4) . .
C7 C6 H6 116.8 . .
C3 C6 H6 116.8 . .
N1 C5 C4 123.3(4) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
C5 C4 C3 120.0(4) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C3 C2 116.8(4) . .
C4 C3 C6 119.7(4) . .
C2 C3 C6 123.5(4) . .
C1 C2 C3 119.2(4) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
N1 C1 C2 123.9(4) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C18 C13 C14 119.7(4) . .
C18 C13 C19 120.8(4) . .
C14 C13 C19 119.5(4) . .
C15 C14 C13 119.8(4) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C16 C15 C14 119.7(4) . .
C16 C15 C20 121.3(4) . .
C14 C15 C20 119.0(4) . .
C17 C16 C15 120.8(4) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
O5 C17 C16 125.3(4) . .
O5 C17 C18 115.3(4) . .
C16 C17 C18 119.4(4) . .
C13 C18 C17 120.6(4) . .
C13 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
O2 C19 O1 122.2(4) . .
O2 C19 C13 120.7(4) . .
O1 C19 C13 117.0(4) . .
O4 C20 O3 122.4(4) . .
O4 C20 C15 120.8(4) . .
O3 C20 C15 116.8(4) . .
O5 C21 C22 106.5(3) . .
O5 C21 H21A 110.4 . .
C22 C21 H21A 110.4 . .
O5 C21 H21B 110.4 . .
C22 C21 H21B 110.4 . .
H21A C21 H21B 108.6 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
H1WA O1W H1WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.979(3) .
Zn1 O3 1.984(3) 1_656
Zn1 N2 2.030(3) 4_466
Zn1 N1 2.043(3) .
O1 C19 1.290(5) .
O2 C19 1.233(5) .
O4 C20 1.232(5) .
O3 C20 1.290(5) .
O3 Zn1 1.984(3) 1_454
O5 C17 1.369(5) .
O5 C21 1.425(5) .
N2 C12 1.329(5) .
N2 C8 1.340(5) .
N2 Zn1 2.030(3) 4_665
N1 C5 1.336(5) .
N1 C1 1.340(5) .
C12 C11 1.386(5) .
C12 H12 0.9300 .
C11 C10 1.387(6) .
C11 H11 0.9300 .
C10 C9 1.401(6) .
C10 C7 1.454(6) .
C9 C8 1.374(6) .
C9 H9 0.9300 .
C8 H8 0.9300 .
C7 C6 1.321(6) .
C7 H7 0.9300 .
C6 C3 1.464(6) .
C6 H6 0.9300 .
C5 C4 1.371(5) .
C5 H5 0.9300 .
C4 C3 1.390(6) .
C4 H4 0.9300 .
C3 C2 1.398(6) .
C2 C1 1.369(5) .
C2 H2 0.9300 .
C1 H1 0.9300 .
C13 C18 1.381(6) .
C13 C14 1.401(5) .
C13 C19 1.505(5) .
C14 C15 1.393(5) .
C14 H14 0.9300 .
C15 C16 1.389(6) .
C15 C20 1.504(5) .
C16 C17 1.379(5) .
C16 H16 0.9300 .
C17 C18 1.397(6) .
C18 H18 0.9300 .
C21 C22 1.514(6) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
O1W H1WA 0.8501 .
O1W H1WB 0.8499 .
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
C8 N2 C12 C11 -1.7(6) .
Zn1 N2 C12 C11 -179.1(3) 4_665
N2 C12 C11 C10 -0.1(7) .
C12 C11 C10 C9 1.1(6) .
C12 C11 C10 C7 -177.9(4) .
C11 C10 C9 C8 -0.4(6) .
C7 C10 C9 C8 178.5(4) .
C12 N2 C8 C9 2.4(6) .
Zn1 N2 C8 C9 179.6(3) 4_665
C10 C9 C8 N2 -1.4(7) .
C11 C10 C7 C6 176.6(5) .
C9 C10 C7 C6 -2.3(7) .
C10 C7 C6 C3 -179.9(4) .
C1 N1 C5 C4 0.6(6) .
Zn1 N1 C5 C4 178.6(3) .
N1 C5 C4 C3 1.0(7) .
C5 C4 C3 C2 -1.1(6) .
C5 C4 C3 C6 178.3(4) .
C7 C6 C3 C4 -173.8(5) .
C7 C6 C3 C2 5.6(7) .
C4 C3 C2 C1 -0.2(6) .
C6 C3 C2 C1 -179.7(4) .
C5 N1 C1 C2 -2.1(6) .
Zn1 N1 C1 C2 -179.9(3) .
C3 C2 C1 N1 2.0(7) .
C18 C13 C14 C15 -0.2(6) .
C19 C13 C14 C15 179.8(4) .
C13 C14 C15 C16 -0.4(6) .
C13 C14 C15 C20 -179.2(4) .
C14 C15 C16 C17 1.0(7) .
C20 C15 C16 C17 179.8(4) .
C21 O5 C17 C16 4.6(7) .
C21 O5 C17 C18 -175.4(4) .
C15 C16 C17 O5 178.9(4) .
C15 C16 C17 C18 -1.1(7) .
C14 C13 C18 C17 0.1(6) .
C19 C13 C18 C17 -179.9(4) .
O5 C17 C18 C13 -179.5(4) .
C16 C17 C18 C13 0.5(7) .
Zn1 O1 C19 O2 2.0(5) .
Zn1 O1 C19 C13 -177.9(3) .
C18 C13 C19 O2 171.7(4) .
C14 C13 C19 O2 -8.3(6) .
C18 C13 C19 O1 -8.4(6) .
C14 C13 C19 O1 171.6(4) .
Zn1 O3 C20 O4 4.5(5) 1_454
Zn1 O3 C20 C15 -174.0(3) 1_454
C16 C15 C20 O4 178.1(4) .
C14 C15 C20 O4 -3.1(6) .
C16 C15 C20 O3 -3.4(6) .
C14 C15 C20 O3 175.4(4) .
C17 O5 C21 C22 -179.4(4) .
