#------------------------------------------------------------------------------
#$Date: 2021-06-10 12:18:14 +0300 (Thu, 10 Jun 2021) $
#$Revision: 266358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/32/1563295.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_1563295
loop_
_publ_author_name
'Gu, Jin-Zhong'
'Lv, Dong-Yu'
'Gao, Zhu-Qing'
'Liu, Jian-Zhao'
'Dou, Wei'
'Tang, Yu'
_publ_section_title
;
 Synthesis, structures, luminescent and magnetic properties of four
 coordination polymers with the flexible 1,3-phenylenediacetate ligands
;
_journal_issue                   3
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              675
_journal_page_last               683
_journal_paper_doi               10.1016/j.jssc.2011.01.030
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'C20 H20 N2 O6 Zn'
_chemical_formula_weight         449.75
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                67.848(8)
_cell_angle_beta                 87.092(9)
_cell_angle_gamma                68.592(8)
_cell_formula_units_Z            2
_cell_length_a                   8.3196(14)
_cell_length_b                   11.3917(17)
_cell_length_c                   11.4516(17)
_cell_measurement_reflns_used    1314
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.23
_cell_volume                     931.1(3)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_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            4845
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3321
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1055P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1702
_reflns_number_gt                2553
_reflns_number_total             3321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-675.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563295
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
Zn1 Zn 0.59359(7) 0.82164(5) 0.75166(5) 0.0317(2) Uani 1 1 d . . .
C1 C 0.0678(7) 1.2850(5) 1.1139(5) 0.0390(12) Uani 1 1 d . . .
C2 C -0.0563(7) 1.3346(6) 0.9994(5) 0.0423(13) Uani 1 1 d . . .
H2A H -0.1172 1.4325 0.9735 0.051 Uiso 1 1 calc R . .
H2B H -0.1420 1.2928 1.0244 0.051 Uiso 1 1 calc R . .
C3 C 0.0207(6) 1.3073(5) 0.8853(5) 0.0358(11) Uani 1 1 d . . .
C4 C 0.0792(7) 1.3978(6) 0.7934(6) 0.0453(13) Uani 1 1 d . . .
H4 H 0.0796 1.4746 0.8043 0.054 Uiso 1 1 calc R . .
C5 C 0.1363(8) 1.3763(6) 0.6867(6) 0.0485(14) Uani 1 1 d . . .
H5 H 0.1753 1.4386 0.6260 0.058 Uiso 1 1 calc R . .
C6 C 0.1373(7) 1.2625(6) 0.6670(5) 0.0454(14) Uani 1 1 d . . .
H6 H 0.1739 1.2499 0.5931 0.054 Uiso 1 1 calc R . .
C7 C 0.0827(6) 1.1680(5) 0.7596(5) 0.0363(11) Uani 1 1 d . . .
C8 C 0.0269(6) 1.1921(5) 0.8660(5) 0.0370(11) Uani 1 1 d . . .
H8 H -0.0086 1.1285 0.9283 0.044 Uiso 1 1 calc R . .
C9 C 0.0819(7) 1.0441(5) 0.7388(5) 0.0422(13) Uani 1 1 d . . .
H9A H 0.0157 1.0739 0.6587 0.051 Uiso 1 1 calc R . .
H9B H 0.0264 0.9953 0.8057 0.051 Uiso 1 1 calc R . .
C10 C 0.2670(6) 0.9486(5) 0.7379(5) 0.0327(11) Uani 1 1 d . . .
C11 C 0.6653(6) 0.5840(5) 0.6680(5) 0.0360(11) Uani 1 1 d . . .
H11 H 0.7289 0.6289 0.6124 0.043 Uiso 1 1 calc R . .
C12 C 0.6691(7) 0.4636(5) 0.6646(5) 0.0352(11) Uani 1 1 d . . .
H12 H 0.7301 0.4308 0.6059 0.042 Uiso 1 1 calc R . .
C13 C 0.5806(6) 0.3911(5) 0.7501(4) 0.0310(11) Uani 1 1 d . . .
C14 C 0.4902(7) 0.4488(5) 0.8335(5) 0.0407(13) Uani 1 1 d . . .
H14 H 0.4321 0.4033 0.8945 0.049 Uiso 1 1 calc R . .
C15 C 0.4874(7) 0.5736(5) 0.8252(5) 0.0418(13) Uani 1 1 d . . .
H15 H 0.4199 0.6131 0.8777 0.050 Uiso 1 1 calc R . .
C16 C 0.5893(7) 0.1192(5) 0.6403(5) 0.0387(12) Uani 1 1 d . . .
H16 H 0.5840 0.1096 0.5636 0.046 Uiso 1 1 calc R . .
C17 C 0.5859(7) 0.2410(5) 0.6392(5) 0.0343(11) Uani 1 1 d . . .
H17 H 0.5827 0.3110 0.5626 0.041 Uiso 1 1 calc R . .
C18 C 0.5872(6) 0.2603(5) 0.7511(4) 0.0302(10) Uani 1 1 d . . .
C19 C 0.5988(7) 0.1517(5) 0.8630(5) 0.0369(12) Uani 1 1 d . . .
H19 H 0.6012 0.1601 0.9406 0.044 Uiso 1 1 calc R . .
C20 C 0.6068(7) 0.0305(5) 0.8575(5) 0.0365(12) Uani 1 1 d . . .
H20 H 0.6174 -0.0428 0.9334 0.044 Uiso 1 1 calc R . .
H1W H 0.737(7) 0.900(4) 0.530(3) 0.037(15) Uiso 1 1 d D . .
H2W H 0.850(3) 0.815(7) 0.616(6) 0.07(2) Uiso 1 1 d D . .
N1 N 0.5765(5) 0.6403(4) 0.7457(4) 0.0301(9) Uani 1 1 d . . .
N2 N 0.6000(5) 0.0129(4) 0.7494(4) 0.0328(9) Uani 1 1 d . . .
O1 O 0.0103(6) 1.2514(5) 1.2187(4) 0.0694(13) Uani 1 1 d . . .
O2 O 0.2214(5) 1.2805(4) 1.0990(3) 0.0422(9) Uani 1 1 d . . .
O3 O 0.3305(5) 0.9588(4) 0.6345(3) 0.0419(9) Uani 1 1 d . . .
O4 O 0.3558(5) 0.8675(3) 0.8410(3) 0.0372(8) Uani 1 1 d . . .
O5 O 0.7449(5) 0.8364(4) 0.5988(4) 0.0384(8) Uani 1 1 d D . .
O6 O 0.8220(11) 0.2523(9) 0.4207(8) 0.159 Uani 1 1 d . . .
H3W H 0.7723 0.1987 0.4172 0.191 Uiso 1 1 d R . .
H4W H 0.8806 0.2599 0.3578 0.191 Uiso 1 1 d R . .
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
O2 Zn1 O5 101.48(16) 2_677 .
O2 Zn1 N1 94.64(14) 2_677 .
O5 Zn1 N1 89.95(14) . .
O2 Zn1 O4 102.81(14) 2_677 .
O5 Zn1 O4 155.27(15) . .
N1 Zn1 O4 92.66(14) . .
O2 Zn1 N2 88.42(15) 2_677 1_565
O5 Zn1 N2 89.54(14) . 1_565
N1 Zn1 N2 176.94(15) . 1_565
O4 Zn1 N2 86.55(14) . 1_565
O2 Zn1 O3 160.29(14) 2_677 .
O5 Zn1 O3 96.78(14) . .
N1 Zn1 O3 92.73(14) . .
O4 Zn1 O3 58.54(12) . .
N2 Zn1 O3 84.34(14) 1_565 .
O1 C1 O2 124.1(5) . .
O1 C1 C2 116.6(5) . .
O2 C1 C2 119.2(5) . .
C1 C2 C3 116.8(4) . .
C1 C2 H2A 108.1 . .
C3 C2 H2A 108.1 . .
C1 C2 H2B 108.1 . .
C3 C2 H2B 108.1 . .
H2A C2 H2B 107.3 . .
C4 C3 C8 117.3(5) . .
C4 C3 C2 121.9(5) . .
C8 C3 C2 120.8(5) . .
C5 C4 C3 121.0(5) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C5 C6 121.1(5) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C7 C6 C5 119.1(5) . .
C7 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
C8 C7 C6 118.4(5) . .
C8 C7 C9 122.0(5) . .
C6 C7 C9 119.5(5) . .
C7 C8 C3 123.1(5) . .
C7 C8 H8 118.5 . .
C3 C8 H8 118.5 . .
C7 C9 C10 110.7(4) . .
C7 C9 H9A 109.5 . .
C10 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
O4 C10 O3 121.2(5) . .
O4 C10 C9 119.1(4) . .
O3 C10 C9 119.6(5) . .
N1 C11 C12 124.1(4) . .
N1 C11 H11 117.9 . .
C12 C11 H11 117.9 . .
C11 C12 C13 119.3(4) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
C12 C13 C14 116.5(4) . .
C12 C13 C18 120.4(4) . .
C14 C13 C18 123.1(4) . .
C15 C14 C13 119.7(5) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
N1 C15 C14 123.3(5) . .
N1 C15 H15 118.3 . .
C14 C15 H15 118.3 . .
N2 C16 C17 122.0(5) . .
N2 C16 H16 119.0 . .
C17 C16 H16 119.0 . .
C16 C17 C18 120.4(4) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C17 C18 C19 117.8(4) . .
C17 C18 C13 120.5(4) . .
C19 C18 C13 121.6(4) . .
C18 C19 C20 118.8(4) . .
C18 C19 H19 120.6 . .
C20 C19 H19 120.6 . .
N2 C20 C19 123.6(4) . .
N2 C20 H20 118.2 . .
C19 C20 H20 118.2 . .
C11 N1 C15 116.9(4) . .
C11 N1 Zn1 121.0(3) . .
C15 N1 Zn1 122.0(3) . .
C20 N2 C16 117.4(4) . .
C20 N2 Zn1 120.3(3) . 1_545
C16 N2 Zn1 122.2(3) . 1_545
C1 O2 Zn1 120.5(3) . 2_677
C10 O3 Zn1 86.8(3) . .
C10 O4 Zn1 92.8(3) . .
Zn1 O5 H1W 132(4) . .
Zn1 O5 H2W 116(5) . .
H1W O5 H2W 96(6) . .
H3W O6 H4W 103.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.027(4) 2_677
Zn1 O5 2.094(4) .
Zn1 N1 2.149(4) .
Zn1 O4 2.163(3) .
Zn1 N2 2.189(4) 1_565
Zn1 O3 2.292(4) .
C1 O1 1.242(6) .
C1 O2 1.266(6) .
C1 C2 1.502(7) .
C2 C3 1.513(7) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.379(8) .
C3 C8 1.395(7) .
C4 C5 1.365(8) .
C4 H4 0.9300 .
C5 C6 1.393(8) .
C5 H5 0.9300 .
C6 C7 1.392(7) .
C6 H6 0.9300 .
C7 C8 1.369(7) .
C7 C9 1.520(7) .
C8 H8 0.9300 .
C9 C10 1.530(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O4 1.249(6) .
C10 O3 1.254(6) .
C11 N1 1.328(6) .
C11 C12 1.376(7) .
C11 H11 0.9300 .
C12 C13 1.393(6) .
C12 H12 0.9300 .
C13 C14 1.397(7) .
C13 C18 1.467(7) .
C14 C15 1.380(7) .
C14 H14 0.9300 .
C15 N1 1.333(6) .
C15 H15 0.9300 .
C16 N2 1.351(6) .
C16 C17 1.373(7) .
C16 H16 0.9300 .
C17 C18 1.379(7) .
C17 H17 0.9300 .
C18 C19 1.383(7) .
C19 C20 1.384(7) .
C19 H19 0.9300 .
C20 N2 1.334(6) .
C20 H20 0.9300 .
N2 Zn1 2.189(4) 1_545
O2 Zn1 2.027(4) 2_677
O5 H1W 0.830(19) .
O5 H2W 0.83(2) .
O6 H3W 0.8654 .
O6 H4W 0.8442 .
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
O5 H2W O1 0.83(2) 2.00(5) 2.624(6) 132(6) 2_677
O5 H1W O3 0.830(19) 1.90(2) 2.715(5) 167(5) 2_676
