#------------------------------------------------------------------------------
#$Date: 2021-05-21 10:38:35 +0300 (Fri, 21 May 2021) $
#$Revision: 265406 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/27/1562765.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_1562765
loop_
_publ_author_name
'Li, Na'
'Guo, Hui-Lin'
'Hu, Huai-Ming'
'Song, Juan'
'Xu, Bing'
'Yang, Meng-Lin'
'Dong, Fa-Xin'
'Xue, Gang-Lin'
_publ_section_title
;
 Hydrothermal syntheses, crystal structures and luminescence properties of
 zinc(II) and cadmium(II) coordination polymers based on bifunctional
 3,2′:6′,3′′-terpyridine-4′-carboxylic
 acid
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              416
_journal_page_last               423
_journal_paper_doi               10.1016/j.jssc.2012.10.028
_journal_volume                  198
_journal_year                    2013
_chemical_formula_sum            'C25 H13 N3 O9.5 Zn2'
_chemical_formula_weight         638.12
_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                95.031(2)
_cell_angle_beta                 93.761(2)
_cell_angle_gamma                99.255(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0055(11)
_cell_length_b                   10.1466(13)
_cell_length_c                   14.3813(19)
_cell_measurement_reflns_used    3524
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.96
_cell_volume                     1144.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5818
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    2.163
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.768
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.716
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4017
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.728
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0661
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                3144
_reflns_number_total             4017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-198-416.cif
_cod_data_source_block           nw0804
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' 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_original_formula_sum        'C25 H13 N3 O9.50 Zn2'
_cod_database_code               1562765
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 0.92002(10) 1.11882(7) 0.30077(5) 0.0380(2) Uani 1 1 d . . .
Zn2 Zn 0.57781(9) 1.28953(6) 0.26766(5) 0.0332(2) Uani 1 1 d U . .
N1 N 0.9784(6) 0.9287(4) 0.2881(3) 0.0306(12) Uani 1 1 d . . .
N2 N 1.1879(6) 0.5840(4) 0.1025(3) 0.0303(12) Uani 1 1 d . . .
N3 N 1.4379(6) 0.2725(4) 0.1356(3) 0.0323(12) Uani 1 1 d . . .
O1 O 1.1831(5) 0.7271(4) -0.2242(3) 0.0371(11) Uani 1 1 d . . .
O2 O 1.0274(6) 0.8540(4) -0.1515(3) 0.0616(15) Uani 1 1 d . . .
O3 O 0.8093(5) 1.1121(3) 0.4208(2) 0.0309(10) Uani 1 1 d . . .
O5 O 0.5433(5) 0.8811(3) 0.6862(3) 0.0325(10) Uani 1 1 d . . .
O6 O 0.3765(6) 0.9888(4) 0.7703(3) 0.0487(13) Uani 1 1 d . . .
O7 O 0.3595(5) 1.4734(4) 0.7403(3) 0.0481(12) Uani 1 1 d . . .
O8 O 0.5500(6) 1.5808(4) 0.6589(3) 0.0483(13) Uani 1 1 d . . .
O9 O 1.1555(6) 1.2152(4) 0.3555(3) 0.0689(15) Uani 1 1 d . . .
C1 C 1.0403(7) 0.8808(5) 0.2098(4) 0.0320(15) Uani 1 1 d . . .
H1 H 1.0671 0.9388 0.1644 0.038 Uiso 1 1 calc R . .
C2 C 1.0661(7) 0.7484(5) 0.1934(4) 0.0273(14) Uani 1 1 d . . .
C3 C 1.0300(7) 0.6652(6) 0.2642(4) 0.0324(15) Uani 1 1 d . . .
H3 H 1.0476 0.5766 0.2572 0.039 Uiso 1 1 calc R . .
C4 C 0.9681(7) 0.7152(6) 0.3444(4) 0.0348(16) Uani 1 1 d . . .
H4 H 0.9422 0.6604 0.3918 0.042 Uiso 1 1 calc R . .
C5 C 0.9450(7) 0.8453(6) 0.3540(4) 0.0332(15) Uani 1 1 d . . .
H5 H 0.9039 0.8778 0.4089 0.040 Uiso 1 1 calc R . .
C6 C 1.1235(7) 0.6977(5) 0.1032(4) 0.0247(14) Uani 1 1 d . . .
C7 C 1.1019(7) 0.7582(5) 0.0210(4) 0.0325(15) Uani 1 1 d . . .
H7 H 1.0586 0.8379 0.0223 0.039 Uiso 1 1 calc R . .
C8 C 1.1447(7) 0.7000(5) -0.0621(4) 0.0275(14) Uani 1 1 d . . .
C9 C 1.2084(7) 0.5817(5) -0.0617(4) 0.0277(14) Uani 1 1 d . . .
H9A H 1.2361 0.5390 -0.1171 0.033 Uiso 1 1 calc R . .
C10 C 1.2304(7) 0.5275(5) 0.0213(4) 0.0250(13) Uani 1 1 d . . .
C11 C 1.3642(7) 0.3768(5) 0.1172(4) 0.0304(15) Uani 1 1 d . . .
H11 H 1.3517 0.4372 0.1677 0.036 Uiso 1 1 calc R . .
C12 C 1.3052(7) 0.4028(5) 0.0306(4) 0.0244(13) Uani 1 1 d . . .
C13 C 1.3234(7) 0.3128(5) -0.0450(4) 0.0317(15) Uani 1 1 d . . .
H13 H 1.2896 0.3279 -0.1057 0.038 Uiso 1 1 calc R . .
C14 C 1.3935(8) 0.1997(5) -0.0278(4) 0.0379(16) Uani 1 1 d . . .
H14 H 1.4021 0.1354 -0.0767 0.046 Uiso 1 1 calc R . .
C15 C 1.4497(7) 0.1838(5) 0.0620(4) 0.0326(15) Uani 1 1 d . . .
H15 H 1.4981 0.1084 0.0725 0.039 Uiso 1 1 calc R . .
C16 C 1.1167(8) 0.7656(6) -0.1509(4) 0.0347(16) Uani 1 1 d . . .
C17 C 0.7556(8) 1.2157(6) 0.4508(4) 0.0350(16) Uani 1 1 d . . .
C18 C 0.6611(7) 1.2182(5) 0.5357(3) 0.0212(13) Uani 1 1 d . . .
C19 C 0.6268(7) 1.1056(5) 0.5837(4) 0.0246(14) Uani 1 1 d . . .
H19 H 0.6648 1.0271 0.5629 0.030 Uiso 1 1 calc R . .
C20 C 0.5361(7) 1.1093(5) 0.6629(3) 0.0203(13) Uani 1 1 d . . .
C21 C 0.4819(7) 0.9856(5) 0.7108(4) 0.0284(14) Uani 1 1 d . . .
C22 C 0.4832(7) 1.2275(5) 0.6940(4) 0.0271(14) Uani 1 1 d . . .
H22 H 0.4215 1.2302 0.7465 0.032 Uiso 1 1 calc R . .
C23 C 0.5210(7) 1.3431(5) 0.6479(4) 0.0233(13) Uani 1 1 d . . .
C24 C 0.6068(7) 1.3356(5) 0.5684(4) 0.0256(14) Uani 1 1 d . . .
H24 H 0.6289 1.4109 0.5358 0.031 Uiso 1 1 calc R . .
C25 C 0.4709(8) 1.4726(6) 0.6841(4) 0.0333(15) Uani 1 1 d . . .
O10 O 0.0674(14) 0.4398(10) 0.4487(8) 0.094(4) Uani 0.50 1 d P . .
O4 O 0.7629(6) 1.3165(4) 0.4047(3) 0.0608(13) Uani 1 1 d 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
O3 Zn1 O9 97.45(17) . .
O3 Zn1 N1 98.99(16) . .
O9 Zn1 N1 96.68(18) . .
O3 Zn1 O1 106.75(14) . 2_775
O9 Zn1 O1 103.62(17) . 2_775
N1 Zn1 O1 144.50(16) . 2_775
O3 Zn1 O2 162.97(16) . 2_775
O9 Zn1 O2 94.56(18) . 2_775
N1 Zn1 O2 91.53(17) . 2_775
O1 Zn1 O2 58.42(14) 2_775 2_775
O3 Zn1 C16 135.70(18) . 2_775
O9 Zn1 C16 101.25(18) . 2_775
N1 Zn1 C16 117.99(19) . 2_775
O1 Zn1 C16 29.68(15) 2_775 2_775
O2 Zn1 C16 28.76(16) 2_775 2_775
O5 Zn2 O8 96.45(16) 2_676 2_686
O5 Zn2 O1 113.42(14) 2_676 2_775
O8 Zn2 O1 141.83(17) 2_686 2_775
O5 Zn2 N3 97.53(16) 2_676 1_465
O8 Zn2 N3 99.17(17) 2_686 1_465
O1 Zn2 N3 99.81(16) 2_775 1_465
O5 Zn2 O4 87.62(15) 2_676 .
O8 Zn2 O4 84.85(16) 2_686 .
O1 Zn2 O4 73.73(16) 2_775 .
N3 Zn2 O4 173.02(18) 1_465 .
O5 Zn2 O7 154.93(14) 2_676 2_686
O8 Zn2 O7 58.50(14) 2_686 2_686
O1 Zn2 O7 89.27(14) 2_775 2_686
N3 Zn2 O7 88.42(15) 1_465 2_686
O4 Zn2 O7 88.86(15) . 2_686
O5 Zn2 C25 126.03(19) 2_676 2_686
O8 Zn2 C25 29.61(16) 2_686 2_686
O1 Zn2 C25 115.73(19) 2_775 2_686
N3 Zn2 C25 94.89(17) 1_465 2_686
O4 Zn2 C25 85.78(17) . 2_686
O7 Zn2 C25 28.91(15) 2_686 2_686
C5 N1 C1 117.7(5) . .
C5 N1 Zn1 121.4(4) . .
C1 N1 Zn1 120.7(4) . .
C6 N2 C10 119.4(5) . .
C11 N3 C15 116.3(5) . .
C11 N3 Zn2 116.0(4) . 1_645
C15 N3 Zn2 125.8(4) . 1_645
C16 O1 Zn2 139.0(4) . 2_775
C16 O1 Zn1 90.3(3) . 2_775
Zn2 O1 Zn1 108.76(16) 2_775 2_775
C16 O2 Zn1 90.1(4) . 2_775
C17 O3 Zn1 116.6(3) . .
C21 O5 Zn2 114.2(3) . 2_676
C25 O7 Zn2 82.6(4) . 2_686
C25 O8 Zn2 97.3(4) . 2_686
N1 C1 C2 123.2(5) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 117.1(5) . .
C3 C2 C6 121.7(5) . .
C1 C2 C6 121.2(5) . .
C4 C3 C2 119.4(5) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C5 C4 C3 119.5(5) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
N1 C5 C4 123.1(5) . .
N1 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
N2 C6 C7 120.5(5) . .
N2 C6 C2 116.6(5) . .
C7 C6 C2 122.8(5) . .
C8 C7 C6 120.1(5) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C7 C8 C9 118.5(5) . .
C7 C8 C16 119.2(5) . .
C9 C8 C16 122.3(5) . .
C10 C9 C8 119.3(5) . .
C10 C9 H9A 120.4 . .
C8 C9 H9A 120.4 . .
N2 C10 C9 122.2(5) . .
N2 C10 C12 114.0(5) . .
C9 C10 C12 123.8(5) . .
N3 C11 C12 125.6(5) . .
N3 C11 H11 117.2 . .
C12 C11 H11 117.2 . .
C11 C12 C13 117.4(5) . .
C11 C12 C10 119.1(5) . .
C13 C12 C10 123.5(5) . .
C12 C13 C14 118.4(5) . .
C12 C13 H13 120.8 . .
C14 C13 H13 120.8 . .
C15 C14 C13 119.3(5) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
N3 C15 C14 122.8(5) . .
N3 C15 H15 118.6 . .
C14 C15 H15 118.6 . .
O2 C16 O1 121.1(6) . .
O2 C16 C8 119.5(6) . .
O1 C16 C8 119.4(5) . .
O2 C16 Zn1 61.1(3) . 2_775
O1 C16 Zn1 60.0(3) . 2_775
C8 C16 Zn1 178.0(4) . 2_775
O3 C17 O4 121.6(5) . .
O3 C17 C18 120.9(5) . .
O4 C17 C18 117.0(5) . .
C19 C18 C24 119.3(5) . .
C19 C18 C17 121.2(5) . .
C24 C18 C17 119.5(5) . .
C18 C19 C20 120.4(5) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C22 C20 C19 119.2(5) . .
C22 C20 C21 119.0(5) . .
C19 C20 C21 121.7(5) . .
O6 C21 O5 123.2(5) . .
O6 C21 C20 118.9(5) . .
O5 C21 C20 117.8(5) . .
C20 C22 C23 121.1(5) . .
C20 C22 H22 119.4 . .
C23 C22 H22 119.4 . .
C24 C23 C22 118.5(5) . .
C24 C23 C25 120.3(5) . .
C22 C23 C25 121.2(5) . .
C23 C24 C18 121.4(5) . .
C23 C24 H24 119.3 . .
C18 C24 H24 119.3 . .
O7 C25 O8 121.5(5) . .
O7 C25 C23 120.2(6) . .
O8 C25 C23 118.2(5) . .
O7 C25 Zn2 68.5(3) . 2_686
O8 C25 Zn2 53.1(3) . 2_686
C23 C25 Zn2 171.3(5) . 2_686
C17 O4 Zn2 115.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.993(3) .
Zn1 O9 2.051(5) .
Zn1 N1 2.053(4) .
Zn1 O1 2.221(4) 2_775
Zn1 O2 2.246(4) 2_775
Zn1 C16 2.565(6) 2_775
Zn2 O5 2.031(3) 2_676
Zn2 O8 2.055(4) 2_686
Zn2 O1 2.080(4) 2_775
Zn2 N3 2.119(5) 1_465
Zn2 O4 2.356(5) .
Zn2 O7 2.392(4) 2_686
Zn2 C25 2.550(6) 2_686
N1 C5 1.337(6) .
N1 C1 1.342(6) .
N2 C6 1.337(6) .
N2 C10 1.343(6) .
N3 C11 1.329(6) .
N3 C15 1.347(6) .
N3 Zn2 2.119(5) 1_645
O1 C16 1.270(7) .
O1 Zn2 2.080(4) 2_775
O1 Zn1 2.221(4) 2_775
O2 C16 1.234(6) .
O2 Zn1 2.246(4) 2_775
O3 C17 1.251(6) .
O5 C21 1.271(6) .
O5 Zn2 2.031(3) 2_676
O6 C21 1.242(6) .
O7 C25 1.243(7) .
O7 Zn2 2.392(4) 2_686
O8 C25 1.270(7) .
O8 Zn2 2.055(4) 2_686
C1 C2 1.394(6) .
C1 H1 0.9300 .
C2 C3 1.394(7) .
C2 C6 1.482(7) .
C3 C4 1.373(7) .
C3 H3 0.9300 .
C4 C5 1.359(7) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.392(7) .
C7 C8 1.375(7) .
C7 H7 0.9300 .
C8 C9 1.378(6) .
C8 C16 1.511(7) .
C9 C10 1.369(6) .
C9 H9A 0.9300 .
C10 C12 1.497(7) .
C11 C12 1.366(7) .
C11 H11 0.9300 .
C12 C13 1.388(7) .
C13 C14 1.390(7) .
C13 H13 0.9300 .
C14 C15 1.371(7) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 Zn1 2.565(6) 2_775
C17 O4 1.262(6) .
C17 C18 1.479(7) .
C18 C19 1.385(6) .
C18 C24 1.387(6) .
C19 C20 1.390(6) .
C19 H19 0.9300 .
C20 C22 1.382(6) .
C20 C21 1.502(7) .
C22 C23 1.398(6) .
C22 H22 0.9300 .
C23 C24 1.375(7) .
C23 C25 1.495(7) .
C24 H24 0.9300 .
C25 Zn2 2.550(6) 2_686
