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#$Date: 2017-07-15 05:44:58 +0300 (Sat, 15 Jul 2017) $
#$Revision: 198738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/36/7043616.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_7043616
loop_
_publ_author_name
'Gu, Jinzhong'
'Liang, Xiaoxiao'
'Cai, Yan'
'Wu, Jiang'
'Shi, Zi-Fa'
'Kirillov, Alexander M.'
_publ_section_title
;
 Hydrothermal assembly, structures, topologies, luminescence, and
 magnetism of a novel series of coordination polymers driven by a
 trifunctional nicotinic acid building block
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01742A
_journal_year                    2017
_chemical_formula_sum            'C46 H30 N6 O10 Zn2'
_chemical_formula_weight         957.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-29 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.280(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9718(3)
_cell_length_b                   12.3725(3)
_cell_length_c                   15.8392(5)
_cell_measurement_reflns_used    7320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.047
_cell_measurement_theta_min      3.549
_cell_volume                     2074.14(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7320
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         3.549
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.802
_exptl_transmission_factor_min   0.745
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0361
_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)+(0.0338P)²+0.8289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2936
_reflns_number_total             3660
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01742a2.cif
_cod_data_source_block           328-3Zn
_cod_database_code               7043616
_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   0.725
_shelx_estimated_absorpt_t_max   0.810
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.85227(3) 0.60961(3) 0.29983(2) 0.04506(13) Uani 1 1 d . U
N1 N -0.0611(3) 0.2525(2) 0.00205(19) 0.0778(9) Uani 1 1 d . .
N2 N 0.9193(2) 0.71706(17) 0.40149(14) 0.0411(5) Uani 1 1 d . .
N3 N 1.0113(2) 0.52688(17) 0.37225(15) 0.0449(5) Uani 1 1 d . .
O1 O 0.7101(2) 0.50827(19) 0.30109(14) 0.0641(6) Uani 1 1 d . U
O2 O 0.6411(2) 0.67456(19) 0.27122(15) 0.0703(7) Uani 1 1 d . .
O3 O 0.1195(2) 0.4211(2) 0.17348(14) 0.0778(7) Uani 1 1 d . .
O4 O 0.1893(2) 0.47042(19) -0.13269(15) 0.0744(7) Uani 1 1 d . .
O5 O 0.0886(2) 0.33085(17) -0.20368(13) 0.0643(6) Uani 1 1 d . .
C1 C 0.6210(3) 0.5760(3) 0.27787(18) 0.0568(8) Uani 1 1 d . .
C2 C 0.4881(3) 0.5332(2) 0.25465(17) 0.0476(7) Uani 1 1 d . .
C3 C 0.4656(3) 0.4250(3) 0.2386(2) 0.0561(8) Uani 1 1 d . .
H3 H 0.5329 0.3769 0.2465 0.067 Uiso 1 1 calc R U
C4 C 0.3421(3) 0.3876(3) 0.2103(2) 0.0651(9) Uani 1 1 d . .
H4 H 0.3265 0.3145 0.1986 0.078 Uiso 1 1 calc R U
C5 C 0.2439(3) 0.4582(3) 0.19987(18) 0.0574(8) Uani 1 1 d . .
C6 C 0.2642(3) 0.5650(3) 0.2190(2) 0.0668(9) Uani 1 1 d . .
H6 H 0.1965 0.6118 0.2144 0.080 Uiso 1 1 calc R U
C7 C 0.3866(3) 0.6027(3) 0.2452(2) 0.0643(9) Uani 1 1 d . .
H7 H 0.4012 0.6760 0.2567 0.077 Uiso 1 1 calc R U
C8 C 0.0806(3) 0.3765(2) 0.09082(18) 0.0497(7) Uani 1 1 d . .
C9 C 0.1263(3) 0.4063(2) 0.02174(18) 0.0486(7) Uani 1 1 d . .
H9 H 0.1885 0.4591 0.0287 0.058 Uiso 1 1 calc R U
C10 C 0.0789(2) 0.3568(2) -0.05845(17) 0.0405(6) Uani 1 1 d . .
C11 C 0.1241(3) 0.3904(2) -0.13633(18) 0.0451(7) Uani 1 1 d . .
C12 C -0.0122(3) 0.2792(3) -0.0635(2) 0.0623(9) Uani 1 1 d . .
H12 H -0.0418 0.2429 -0.1164 0.075 Uiso 1 1 calc R U
C13 C -0.0145(3) 0.3016(3) 0.0782(2) 0.0609(9) Uani 1 1 d . .
H13 H -0.0478 0.2845 0.1249 0.073 Uiso 1 1 calc R U
C14 C 0.8632(3) 0.8089(2) 0.4148(2) 0.0515(7) Uani 1 1 d . .
H14 H 0.7880 0.8289 0.3750 0.062 Uiso 1 1 calc R U
C15 C 0.9125(3) 0.8747(2) 0.4851(2) 0.0623(9) Uani 1 1 d . .
H15 H 0.8712 0.9380 0.4931 0.075 Uiso 1 1 calc R U
C16 C 1.0238(3) 0.8457(3) 0.5433(2) 0.0646(9) Uani 1 1 d . .
H16 H 1.0591 0.8893 0.5914 0.077 Uiso 1 1 calc R U
C17 C 1.0829(3) 0.7515(2) 0.53012(19) 0.0544(8) Uani 1 1 d . .
H17 H 1.1585 0.7308 0.5691 0.065 Uiso 1 1 calc R U
C18 C 1.0285(2) 0.6880(2) 0.45829(17) 0.0403(6) Uani 1 1 d . .
C19 C 1.0824(3) 0.5837(2) 0.43952(18) 0.0430(6) Uani 1 1 d . .
C20 C 1.1976(3) 0.5445(3) 0.4884(2) 0.0652(9) Uani 1 1 d . .
H20 H 1.2467 0.5846 0.5347 0.078 Uiso 1 1 calc R U
C21 C 1.2383(4) 0.4456(3) 0.4676(3) 0.0790(11) Uani 1 1 d . .
H21 H 1.3157 0.4184 0.4998 0.095 Uiso 1 1 calc R U
C22 C 1.1661(4) 0.3876(3) 0.4003(3) 0.0737(11) Uani 1 1 d . .
H22 H 1.1927 0.3202 0.3862 0.088 Uiso 1 1 calc R U
C23 C 1.0525(3) 0.4303(3) 0.3531(2) 0.0609(9) Uani 1 1 d . .
H23 H 1.0029 0.3909 0.3066 0.073 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
O5 Zn1 O1 131.58(9) 3_665 .
O5 Zn1 N2 104.00(9) 3_665 .
O1 Zn1 N2 120.80(9) . .
O5 Zn1 N3 102.27(9) 3_665 .
O1 Zn1 N3 103.18(9) . .
N2 Zn1 N3 79.22(8) . .
O5 Zn1 O2 103.37(9) 3_665 .
O1 Zn1 O2 59.49(8) . .
N2 Zn1 O2 93.42(8) . .
N3 Zn1 O2 154.33(9) . .
C13 N1 C12 117.3(3) . .
C14 N2 C18 119.2(2) . .
C14 N2 Zn1 125.88(18) . .
C18 N2 Zn1 114.86(17) . .
C23 N3 C19 119.1(3) . .
C23 N3 Zn1 126.6(2) . .
C19 N3 Zn1 114.00(17) . .
C1 O1 Zn1 97.25(19) . .
C1 O2 Zn1 80.75(19) . .
C8 O3 C5 116.7(2) . .
C11 O5 Zn1 110.20(18) . 3_665
O2 C1 O1 122.1(3) . .
O2 C1 C2 120.4(3) . .
O1 C1 C2 117.5(3) . .
C3 C2 C7 119.1(3) . .
C3 C2 C1 120.3(3) . .
C7 C2 C1 120.5(3) . .
C2 C3 C4 119.7(3) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 119.9(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C6 C5 C4 121.2(3) . .
C6 C5 O3 118.5(3) . .
C4 C5 O3 120.3(3) . .
C5 C6 C7 119.1(3) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C6 C7 C2 120.9(3) . .
C6 C7 H7 119.5 . .
C2 C7 H7 119.5 . .
C9 C8 C13 119.4(3) . .
C9 C8 O3 124.3(3) . .
C13 C8 O3 116.2(3) . .
C8 C9 C10 119.1(3) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
C12 C10 C9 117.1(3) . .
C12 C10 C11 122.5(3) . .
C9 C10 C11 120.4(2) . .
O4 C11 O5 124.0(3) . .
O4 C11 C10 120.2(3) . .
O5 C11 C10 115.7(3) . .
N1 C12 C10 124.4(3) . .
N1 C12 H12 117.8 . .
C10 C12 H12 117.8 . .
N1 C13 C8 122.5(3) . .
N1 C13 H13 118.7 . .
C8 C13 H13 118.7 . .
N2 C14 C15 122.3(3) . .
N2 C14 H14 118.8 . .
C15 C14 H14 118.8 . .
C16 C15 C14 118.8(3) . .
C16 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
C15 C16 C17 119.4(3) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C16 C17 C18 119.2(3) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
N2 C18 C17 120.9(3) . .
N2 C18 C19 115.5(2) . .
C17 C18 C19 123.5(2) . .
N3 C19 C20 121.0(3) . .
N3 C19 C18 115.9(2) . .
C20 C19 C18 123.1(3) . .
C21 C20 C19 119.0(3) . .
C21 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
C22 C21 C20 120.1(3) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 118.8(3) . .
C21 C22 H22 120.6 . .
C23 C22 H22 120.6 . .
N3 C23 C22 121.9(3) . .
N3 C23 H23 119.0 . .
C22 C23 H23 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.950(2) 3_665
Zn1 O1 2.006(2) .
Zn1 N2 2.068(2) .
Zn1 N3 2.086(2) .
Zn1 O2 2.380(2) .
N1 C13 1.327(4) .
N1 C12 1.330(4) .
N2 C14 1.335(3) .
N2 C18 1.344(3) .
N3 C23 1.340(4) .
N3 C19 1.341(3) .
O1 C1 1.266(4) .
O2 C1 1.248(4) .
O3 C8 1.381(3) .
O3 C5 1.396(3) .
O4 C11 1.214(3) .
O5 C11 1.270(3) .
O5 Zn1 1.950(2) 3_665
C1 C2 1.503(4) .
C2 C3 1.373(4) .
C2 C7 1.384(4) .
C3 C4 1.390(4) .
C3 H3 0.9300 .
C4 C5 1.364(4) .
C4 H4 0.9300 .
C5 C6 1.360(4) .
C6 C7 1.378(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.369(4) .
C8 C13 1.370(4) .
C9 C10 1.382(4) .
C9 H9 0.9300 .
C10 C12 1.373(4) .
C10 C11 1.504(4) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.370(4) .
C14 H14 0.9300 .
C15 C16 1.370(4) .
C15 H15 0.9300 .
C16 C17 1.376(4) .
C16 H16 0.9300 .
C17 C18 1.382(4) .
C17 H17 0.9300 .
C18 C19 1.482(4) .
C19 C20 1.385(4) .
C20 C21 1.372(5) .
C20 H20 0.9300 .
C21 C22 1.354(5) .
C21 H21 0.9300 .
C22 C23 1.379(5) .
C22 H22 0.9300 .
C23 H23 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13 O2 0.93 2.55 3.439(4) 160.4 2_545
C13 H13 O2 0.93 2.55 3.439(4) 160.4 2_545
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
Zn1 O2 C1 O1 6.3(3) .
Zn1 O2 C1 C2 -171.2(3) .
Zn1 O1 C1 O2 -7.5(3) .
Zn1 O1 C1 C2 170.1(2) .
O2 C1 C2 C3 162.0(3) .
O1 C1 C2 C3 -15.6(4) .
O2 C1 C2 C7 -14.9(4) .
O1 C1 C2 C7 167.5(3) .
C7 C2 C3 C4 2.2(5) .
C1 C2 C3 C4 -174.8(3) .
C2 C3 C4 C5 -0.9(5) .
C3 C4 C5 C6 -1.9(5) .
C3 C4 C5 O3 -178.5(3) .
C8 O3 C5 C6 118.7(3) .
C8 O3 C5 C4 -64.6(4) .
C4 C5 C6 C7 3.2(5) .
O3 C5 C6 C7 179.9(3) .
C5 C6 C7 C2 -1.9(5) .
C3 C2 C7 C6 -0.8(5) .
C1 C2 C7 C6 176.2(3) .
C5 O3 C8 C9 -30.3(5) .
C5 O3 C8 C13 153.1(3) .
C13 C8 C9 C10 -2.6(5) .
O3 C8 C9 C10 -179.1(3) .
C8 C9 C10 C12 -0.3(4) .
C8 C9 C10 C11 178.0(3) .
Zn1 O5 C11 O4 -2.4(4) 3_665
Zn1 O5 C11 C10 176.90(18) 3_665
C12 C10 C11 O4 168.2(3) .
C9 C10 C11 O4 -9.9(4) .
C12 C10 C11 O5 -11.1(4) .
C9 C10 C11 O5 170.7(3) .
C13 N1 C12 C10 -2.7(6) .
C9 C10 C12 N1 3.1(5) .
C11 C10 C12 N1 -175.1(3) .
C12 N1 C13 C8 -0.5(5) .
C9 C8 C13 N1 3.1(5) .
O3 C8 C13 N1 179.9(3) .
C18 N2 C14 C15 -0.5(4) .
Zn1 N2 C14 C15 178.5(2) .
N2 C14 C15 C16 0.5(5) .
C14 C15 C16 C17 -0.2(5) .
C15 C16 C17 C18 -0.1(5) .
C14 N2 C18 C17 0.3(4) .
Zn1 N2 C18 C17 -178.9(2) .
C14 N2 C18 C19 178.6(2) .
Zn1 N2 C18 C19 -0.6(3) .
C16 C17 C18 N2 0.0(4) .
C16 C17 C18 C19 -178.2(3) .
C23 N3 C19 C20 0.7(4) .
Zn1 N3 C19 C20 -173.4(2) .
C23 N3 C19 C18 -178.1(2) .
Zn1 N3 C19 C18 7.8(3) .
N2 C18 C19 N3 -4.9(4) .
C17 C18 C19 N3 173.4(3) .
N2 C18 C19 C20 176.3(3) .
C17 C18 C19 C20 -5.4(4) .
N3 C19 C20 C21 -0.5(5) .
C18 C19 C20 C21 178.2(3) .
C19 C20 C21 C22 -0.2(6) .
C20 C21 C22 C23 0.6(6) .
C19 N3 C23 C22 -0.3(4) .
Zn1 N3 C23 C22 173.1(2) .
C21 C22 C23 N3 -0.4(5) .
