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#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/07/7010714.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_7010714
loop_
_publ_author_name
'Sun, Daofeng'
'Cao, Rong'
'Liang, Yucang'
'Shi, Qian'
'Su, Weiping'
'Hong, Maochun'
_publ_section_title
;
 Hydrothermal syntheses, structures and properties of
 terephthalate-bridged polymeric complexes with zig-zag chain and
 channel structures
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2335
_journal_paper_doi               10.1039/b102888j
_journal_year                    2001
_chemical_formula_sum            'C20 H14 N2 O5 Zn'
_chemical_formula_weight         427.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.6210(10)
_cell_angle_beta                 91.562(2)
_cell_angle_gamma                115.1470(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1894(4)
_cell_length_b                   10.5765(5)
_cell_length_c                   11.5636(6)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.00
_cell_volume                     895.92(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4676
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.406
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0712P)²+0.0911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                2626
_reflns_number_total             3135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102888j.txt
_cod_data_source_block           '[Zn(ta)(phen)(H2O)]n'
_cod_original_cell_volume        895.91(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010714
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn -0.02505(5) 0.89151(4) 0.20392(4) 0.03189(17) Uani 1 1 d . . .
O1 O 0.1618(3) 1.1108(3) 0.2649(2) 0.0403(6) Uani 1 1 d . . .
O2 O 0.1213(3) 1.1507(3) 0.4609(3) 0.0466(7) Uani 1 1 d . . .
O3 O -0.1967(3) 0.9106(3) 0.1091(3) 0.0416(6) Uani 1 1 d . . .
O4 O -0.3177(4) 0.9783(4) 0.2721(3) 0.0532(8) Uani 1 1 d . . .
O5 O -0.2005(4) 0.8022(3) 0.2946(3) 0.0385(6) Uani 1 1 d . . .
H5B H -0.242(7) 0.853(6) 0.294(5) 0.064(18) Uiso 1 1 d . . .
H5C H -0.177(6) 0.807(6) 0.364(5) 0.069(17) Uiso 1 1 d . . .
N1 N 0.0189(4) 0.7629(3) 0.0254(3) 0.0351(7) Uani 1 1 d . . .
N2 N 0.1276(4) 0.8083(4) 0.2646(3) 0.0373(7) Uani 1 1 d . . .
C1 C 0.5965(5) 1.5438(5) 0.4211(4) 0.0406(9) Uani 1 1 d . . .
C2 C 0.4531(5) 1.3986(5) 0.3673(4) 0.0428(10) Uani 1 1 d . . .
H2A H 0.422(5) 1.329(5) 0.275(4) 0.045(11) Uiso 1 1 d . . .
C3 C 0.3564(4) 1.3539(4) 0.4459(3) 0.0310(8) Uani 1 1 d . . .
C4 C 0.2021(4) 1.1949(4) 0.3883(3) 0.0308(8) Uani 1 1 d . . .
C5 C -0.6109(4) 1.0513(4) 0.0503(4) 0.0325(8) Uani 1 1 d . . .
H5A H -0.686(5) 1.085(4) 0.076(4) 0.033(10) Uiso 1 1 d . . .
C6 C -0.5133(4) 1.0327(4) 0.1272(4) 0.0338(8) Uani 1 1 d . . .
H6A H -0.524(4) 1.057(4) 0.217(4) 0.030(9) Uiso 1 1 d . . .
C7 C -0.4023(4) 0.9794(4) 0.0778(3) 0.0317(8) Uani 1 1 d . . .
C8 C -0.2976(4) 0.9560(4) 0.1598(4) 0.0346(8) Uani 1 1 d . . .
C9 C 0.1823(6) 0.8346(5) 0.3848(4) 0.0462(10) Uani 1 1 d . . .
H9A H 0.145(5) 0.889(5) 0.450(4) 0.037(10) Uiso 1 1 d . . .
C10 C 0.2951(6) 0.7880(6) 0.4112(5) 0.0564(12) Uani 1 1 d . . .
H10A H 0.337(5) 0.810(5) 0.495(4) 0.045(11) Uiso 1 1 d . . .
C11 C 0.3500(6) 0.7111(6) 0.3110(5) 0.0567(12) Uani 1 1 d . . .
H11A H 0.427(6) 0.683(5) 0.331(4) 0.049(12) Uiso 1 1 d . . .
C12 C 0.2927(5) 0.6787(5) 0.1832(4) 0.0415(9) Uani 1 1 d . . .
C13 C 0.3422(6) 0.5974(5) 0.0712(5) 0.0528(11) Uani 1 1 d . . .
H13A H 0.417(6) 0.571(5) 0.087(4) 0.053(13) Uiso 1 1 d . . .
C14 C 0.2862(6) 0.5724(5) -0.0493(5) 0.0515(11) Uani 1 1 d . . .
H14A H 0.328(6) 0.530(5) -0.119(5) 0.060(14) Uiso 1 1 d . . .
C15 C 0.1760(5) 0.6278(4) -0.0697(4) 0.0412(9) Uani 1 1 d . . .
C16 C 0.1172(6) 0.6107(5) -0.1921(4) 0.0494(10) Uani 1 1 d . . .
H16A H 0.150(5) 0.552(5) -0.267(4) 0.050(12) Uiso 1 1 d . . .
C17 C 0.0154(6) 0.6698(5) -0.2018(4) 0.0515(11) Uani 1 1 d . . .
H17A H -0.026(7) 0.664(6) -0.274(5) 0.071(16) Uiso 1 1 d . . .
C18 C -0.0323(5) 0.7459(5) -0.0920(4) 0.0423(9) Uani 1 1 d . . .
H18A H -0.104(6) 0.786(5) -0.097(4) 0.051(13) Uiso 1 1 d . . .
C19 C 0.1223(4) 0.7052(4) 0.0364(4) 0.0333(8) Uani 1 1 d . . .
C20 C 0.1817(4) 0.7313(4) 0.1651(4) 0.0335(8) Uani 1 1 d . . .
H1A H 0.661(5) 1.574(4) 0.373(4) 0.034(10) 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
_geom_angle_publ_flag
O1 Zn O3 97.44(11) . . ?
O1 Zn O5 130.95(11) . . ?
O3 Zn O5 87.42(12) . . ?
O1 Zn N1 101.47(11) . . ?
O3 Zn N1 91.60(11) . . ?
O5 Zn N1 127.27(12) . . ?
O1 Zn N2 94.70(11) . . ?
O3 Zn N2 165.14(11) . . ?
O5 Zn N2 91.09(13) . . ?
N1 Zn N2 77.57(11) . . ?
C4 O1 Zn 112.7(2) . . ?
C8 O3 Zn 125.4(2) . . ?
C18 N1 C19 118.2(3) . . ?
C18 N1 Zn 126.6(3) . . ?
C19 N1 Zn 114.9(2) . . ?
C9 N2 C20 118.4(3) . . ?
C9 N2 Zn 128.8(3) . . ?
C20 N2 Zn 112.6(2) . . ?
C3 C1 C2 120.6(4) 2_686 . ?
C3 C2 C1 120.5(4) . . ?
C2 C3 C1 119.0(3) . 2_686 ?
C2 C3 C4 120.7(3) . . ?
C1 C3 C4 120.4(3) 2_686 . ?
O2 C4 O1 122.8(3) . . ?
O2 C4 C3 120.3(3) . . ?
O1 C4 C3 116.9(3) . . ?
C6 C5 C7 120.7(3) . 2_475 ?
C5 C6 C7 120.5(3) . . ?
C6 C7 C5 118.9(3) . 2_475 ?
C6 C7 C8 121.0(3) . . ?
C5 C7 C8 120.2(3) 2_475 . ?
O4 C8 O3 124.2(3) . . ?
O4 C8 C7 118.4(3) . . ?
O3 C8 C7 117.3(3) . . ?
N2 C9 C10 122.3(4) . . ?
C11 C10 C9 119.2(4) . . ?
C10 C11 C12 120.0(4) . . ?
C11 C12 C20 117.3(4) . . ?
C11 C12 C13 124.2(4) . . ?
C20 C12 C13 118.5(4) . . ?
C14 C13 C12 121.8(4) . . ?
C13 C14 C15 120.7(4) . . ?
C19 C15 C16 116.9(4) . . ?
C19 C15 C14 119.3(4) . . ?
C16 C15 C14 123.7(4) . . ?
C17 C16 C15 119.7(4) . . ?
C16 C17 C18 120.2(4) . . ?
N1 C18 C17 122.0(4) . . ?
N1 C19 C15 122.9(3) . . ?
N1 C19 C20 117.2(3) . . ?
C15 C19 C20 119.8(4) . . ?
N2 C20 C12 122.7(3) . . ?
N2 C20 C19 117.5(3) . . ?
C12 C20 C19 119.8(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn O1 2.003(2) . ?
Zn O3 2.023(2) . ?
Zn O5 2.053(3) . ?
Zn N1 2.109(3) . ?
Zn N2 2.178(3) . ?
O1 C4 1.264(4) . ?
O2 C4 1.241(4) . ?
O3 C8 1.268(4) . ?
O4 C8 1.253(4) . ?
N1 C18 1.336(5) . ?
N1 C19 1.357(5) . ?
N2 C9 1.336(5) . ?
N2 C20 1.352(5) . ?
C1 C3 1.380(5) 2_686 ?
C1 C2 1.387(5) . ?
C2 C3 1.372(5) . ?
C3 C1 1.380(5) 2_686 ?
C3 C4 1.507(5) . ?
C5 C6 1.374(5) . ?
C5 C7 1.399(5) 2_475 ?
C6 C7 1.391(5) . ?
C7 C5 1.399(5) 2_475 ?
C7 C8 1.494(5) . ?
C9 C10 1.397(6) . ?
C10 C11 1.361(7) . ?
C11 C12 1.400(6) . ?
C12 C20 1.400(5) . ?
C12 C13 1.435(6) . ?
C13 C14 1.347(7) . ?
C14 C15 1.425(6) . ?
C15 C19 1.400(5) . ?
C15 C16 1.410(6) . ?
C16 C17 1.352(7) . ?
C17 C18 1.389(6) . ?
C19 C20 1.440(5) . ?
