#------------------------------------------------------------------------------
#$Date: 2021-03-25 12:29:10 +0200 (Thu, 25 Mar 2021) $
#$Revision: 263323 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561265.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_1561265
loop_
_publ_author_name
'Yuan, Fei'
'Yuan, Chun-Mei'
'Hu, Huai-Ming'
'Wang, Ting-Ting'
'Zhou, Chun-Sheng'
_publ_section_title
;
 Structural diversity of a series of terpyridyl carboxylate coordination
 polymers: Luminescent sensor and magnetic properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              588
_journal_page_last               601
_journal_paper_doi               10.1016/j.jssc.2017.11.023
_journal_volume                  258
_journal_year                    2018
_chemical_formula_sum            'C32 H20 N6 O5 Zn'
_chemical_formula_weight         633.91
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.978(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.365(4)
_cell_length_b                   13.429(3)
_cell_length_c                   12.098(2)
_cell_measurement_reflns_used    1227
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.39
_cell_measurement_theta_min      2.36
_cell_volume                     2803.8(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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6875
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0452
_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)+(0.0404P)²+4.0849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                2023
_reflns_number_total             2474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-258-588.cif
_cod_data_source_block           nw1795_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_cell_volume        2803.7(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1561265
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 1.07835(4) 0.2500 0.03110(19) Uani 1 2 d S . .
N1 N 0.46224(15) 0.6775(2) 0.3407(2) 0.0329(6) Uani 1 1 d . . .
N2 N 0.34792(16) 0.8467(2) 0.5929(3) 0.0366(7) Uani 1 1 d . . .
N3 N 0.3772(3) 0.8855(3) 1.0258(3) 0.0747(12) Uani 1 1 d . . .
O1 O 0.09139(13) 1.01710(19) 0.3805(2) 0.0457(6) Uani 1 1 d . . .
O2 O 0.10348(16) 0.9525(2) 0.2221(2) 0.0711(10) Uani 1 1 d . . .
C1 C 0.4159(2) 0.7515(3) 0.2733(3) 0.0390(8) Uani 1 1 d . . .
H1 H 0.4127 0.7648 0.1957 0.047 Uiso 1 1 calc R . .
C2 C 0.3730(2) 0.8085(3) 0.3131(3) 0.0399(9) Uani 1 1 d . . .
H2 H 0.3417 0.8593 0.2631 0.048 Uiso 1 1 calc R . .
C3 C 0.37619(19) 0.7902(2) 0.4285(3) 0.0333(8) Uani 1 1 d . . .
C4 C 0.42859(19) 0.7181(3) 0.5017(3) 0.0367(8) Uani 1 1 d . . .
H4 H 0.4360 0.7072 0.5822 0.044 Uiso 1 1 calc R . .
C5 C 0.46913(19) 0.6632(3) 0.4556(3) 0.0367(8) Uani 1 1 d . . .
H5 H 0.5027 0.6141 0.5054 0.044 Uiso 1 1 calc R . .
C6 C 0.32390(19) 0.8419(2) 0.4700(3) 0.0345(8) Uani 1 1 d . . .
C7 C 0.25205(19) 0.8771(3) 0.3844(3) 0.0380(8) Uani 1 1 d . . .
H7 H 0.2365 0.8706 0.2999 0.046 Uiso 1 1 calc R . .
C8 C 0.20363(19) 0.9221(2) 0.4258(3) 0.0361(8) Uani 1 1 d . . .
C9 C 0.22812(19) 0.9275(2) 0.5514(3) 0.0369(8) Uani 1 1 d . . .
H9 H 0.1970 0.9574 0.5820 0.044 Uiso 1 1 calc R . .
C10 C 0.29983(19) 0.8880(2) 0.6323(3) 0.0355(8) Uani 1 1 d . . .
C11 C 0.3035(3) 0.8735(3) 0.9454(4) 0.0672(13) Uani 1 1 d . . .
H11 H 0.2681 0.8629 0.9765 0.081 Uiso 1 1 calc R . .
C12 C 0.2759(3) 0.8757(3) 0.8184(4) 0.0528(10) Uani 1 1 d . . .
H12 H 0.2232 0.8685 0.7663 0.063 Uiso 1 1 calc R . .
C13 C 0.3275(2) 0.8888(3) 0.7691(3) 0.0397(9) Uani 1 1 d . . .
C14 C 0.4050(2) 0.8994(3) 0.8525(4) 0.0591(12) Uani 1 1 d . . .
H14 H 0.4422 0.9071 0.8246 0.071 Uiso 1 1 calc R . .
C15 C 0.4259(3) 0.8983(4) 0.9775(4) 0.0765(15) Uani 1 1 d . . .
H15 H 0.4780 0.9071 1.0322 0.092 Uiso 1 1 calc R . .
C16 C 0.1266(2) 0.9654(3) 0.3328(3) 0.0422(9) Uani 1 1 d . . .
O3 O 0.1595(14) 0.8484(17) 0.071(2) 0.385(13) Uani 0.50 1 d P . .
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 O1 129.85(16) 2 .
O1 Zn1 N1 107.13(11) 2 3_455
O1 Zn1 N1 104.71(10) . 3_455
O1 Zn1 N1 104.71(10) 2 4
O1 Zn1 N1 107.13(11) . 4
N1 Zn1 N1 99.38(15) 3_455 4
C1 N1 C5 117.3(3) . .
C1 N1 Zn1 117.2(2) . 3_545
C5 N1 Zn1 124.3(2) . 3_545
C6 N2 C10 117.7(3) . .
C11 N3 C15 116.0(4) . .
C16 O1 Zn1 109.8(2) . .
N1 C1 C2 123.2(3) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 119.8(3) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C2 C3 C4 116.6(3) . .
C2 C3 C6 121.9(3) . .
C4 C3 C6 121.4(3) . .
C5 C4 C3 120.3(3) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
N1 C5 C4 122.5(3) . .
N1 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
N2 C6 C7 122.4(3) . .
N2 C6 C3 116.6(3) . .
C7 C6 C3 120.8(3) . .
C8 C7 C6 119.6(3) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C9 C8 C7 118.2(3) . .
C9 C8 C16 122.0(3) . .
C7 C8 C16 119.8(3) . .
C8 C9 C10 119.5(3) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
N2 C10 C9 122.6(3) . .
N2 C10 C13 116.1(3) . .
C9 C10 C13 121.4(3) . .
N3 C11 C12 124.0(4) . .
N3 C11 H11 118.0 . .
C12 C11 H11 118.0 . .
C11 C12 C13 119.4(4) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
C14 C13 C12 117.0(3) . .
C14 C13 C10 122.3(3) . .
C12 C13 C10 120.7(3) . .
C15 C14 C13 118.7(4) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
N3 C15 C14 124.9(5) . .
N3 C15 H15 117.6 . .
C14 C15 H15 117.6 . .
O2 C16 O1 124.6(3) . .
O2 C16 C8 120.6(3) . .
O1 C16 C8 114.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.941(2) 2
Zn1 O1 1.941(2) .
Zn1 N1 2.059(3) 3_455
Zn1 N1 2.059(3) 4
N1 C1 1.339(4) .
N1 C5 1.350(4) .
N1 Zn1 2.059(3) 3_545
N2 C6 1.343(4) .
N2 C10 1.344(4) .
N3 C11 1.324(6) .
N3 C15 1.325(6) .
O1 C16 1.280(4) .
O2 C16 1.216(4) .
C1 C2 1.368(4) .
C1 H1 0.9300 .
C2 C3 1.391(4) .
C2 H2 0.9300 .
C3 C4 1.392(4) .
C3 C6 1.489(4) .
C4 C5 1.366(4) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.387(4) .
C7 C8 1.386(5) .
C7 H7 0.9300 .
C8 C9 1.373(5) .
C8 C16 1.519(5) .
C9 C10 1.391(5) .
C9 H9 0.9300 .
C10 C13 1.491(5) .
C11 C12 1.379(5) .
C11 H11 0.9300 .
C12 C13 1.387(5) .
C12 H12 0.9300 .
C13 C14 1.384(5) .
C14 C15 1.378(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Zn1 O1 C16 62.1(2) 2 . . .
N1 Zn1 O1 C16 -169.9(2) 3_455 . . .
N1 Zn1 O1 C16 -65.0(3) 4 . . .
C5 N1 C1 C2 -3.5(5) . . . .
Zn1 N1 C1 C2 164.8(3) 3_545 . . .
N1 C1 C2 C3 -0.3(6) . . . .
C1 C2 C3 C4 4.7(5) . . . .
C1 C2 C3 C6 -172.7(3) . . . .
C2 C3 C4 C5 -5.4(5) . . . .
C6 C3 C4 C5 172.0(3) . . . .
C1 N1 C5 C4 2.7(5) . . . .
Zn1 N1 C5 C4 -164.7(3) 3_545 . . .
C3 C4 C5 N1 1.8(5) . . . .
C10 N2 C6 C7 -0.5(5) . . . .
C10 N2 C6 C3 -176.4(3) . . . .
C2 C3 C6 N2 -157.6(3) . . . .
C4 C3 C6 N2 25.2(5) . . . .
C2 C3 C6 C7 26.4(5) . . . .
C4 C3 C6 C7 -150.8(3) . . . .
N2 C6 C7 C8 2.2(5) . . . .
C3 C6 C7 C8 178.0(3) . . . .
C6 C7 C8 C9 -1.8(5) . . . .
C6 C7 C8 C16 177.0(3) . . . .
C7 C8 C9 C10 -0.2(5) . . . .
C16 C8 C9 C10 -178.9(3) . . . .
C6 N2 C10 C9 -1.6(5) . . . .
C6 N2 C10 C13 178.0(3) . . . .
C8 C9 C10 N2 2.0(5) . . . .
C8 C9 C10 C13 -177.6(3) . . . .
C15 N3 C11 C12 -1.4(7) . . . .
N3 C11 C12 C13 1.7(7) . . . .
C11 C12 C13 C14 -0.3(6) . . . .
C11 C12 C13 C10 177.9(4) . . . .
N2 C10 C13 C14 33.9(5) . . . .
C9 C10 C13 C14 -146.5(4) . . . .
N2 C10 C13 C12 -144.1(4) . . . .
C9 C10 C13 C12 35.5(5) . . . .
C12 C13 C14 C15 -1.2(6) . . . .
C10 C13 C14 C15 -179.3(4) . . . .
C11 N3 C15 C14 -0.2(7) . . . .
C13 C14 C15 N3 1.5(7) . . . .
Zn1 O1 C16 O2 -3.7(5) . . . .
Zn1 O1 C16 C8 174.1(2) . . . .
C9 C8 C16 O2 -174.1(4) . . . .
C7 C8 C16 O2 7.2(6) . . . .
C9 C8 C16 O1 8.0(5) . . . .
C7 C8 C16 O1 -170.7(3) . . . .
