#------------------------------------------------------------------------------
#$Date: 2021-07-09 11:23:36 +0300 (Fri, 09 Jul 2021) $
#$Revision: 267422 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564077.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_1564077
loop_
_publ_author_name
'Cai, Hua'
'Li, Na'
'Li, Yan'
'An, Dong-Ming'
_publ_section_title
;
 New three-dimensional Zn(II)/Cd(II)-based coordination polymers as
 luminescent sensor for Cu2+
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119886
_journal_paper_doi               10.1016/j.ica.2020.119886
_journal_volume                  512
_journal_year                    2020
_chemical_formula_sum            'C12 H8 N6 O5 Zn'
_chemical_formula_weight         381.61
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.159(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.229(7)
_cell_length_b                   10.703(3)
_cell_length_c                   14.694(4)
_cell_measurement_reflns_used    1519
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.39
_cell_volume                     2614.8(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7262
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.922
_exptl_absorpt_correction_T_max  0.8310
_exptl_absorpt_correction_T_min  0.6771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0356
_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)+(0.0351P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                1984
_reflns_number_total             2575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-512-119886.cif
_cod_data_source_block           170403a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' 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.

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.

data item '_exptl_crystal_density_meas' value 'NONE' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1564077
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 0.27717(2) 0.57153(3) 1.17994(3) 0.02084(12) Uani 1 1 d . . .
O1 O 0.25084(12) 0.4578(2) 1.05104(17) 0.0319(6) Uani 1 1 d . . .
O2 O 0.21965(13) 0.3713(3) 0.89935(18) 0.0391(6) Uani 1 1 d . . .
O3 O -0.16877(12) 0.3587(2) 0.86168(16) 0.0263(5) Uani 1 1 d . . .
O4 O -0.17507(13) 0.5470(2) 0.79888(18) 0.0333(6) Uani 1 1 d . . .
O5 O 0.32130(12) 0.6910(2) 1.32627(16) 0.0340(6) Uani 1 1 d . . .
H5A H 0.3001 0.6611 1.3602 0.051 Uiso 1 1 d R . .
H5B H 0.3192 0.7699 1.3188 0.051 Uiso 1 1 d R . .
N1 N 0.16812(15) 0.8106(3) 0.87517(19) 0.0238(6) Uani 1 1 d . . .
N2 N 0.07779(17) 0.7669(3) 0.9245(2) 0.0324(7) Uani 1 1 d . . .
N3 N 0.10571(14) 0.6597(2) 0.90326(18) 0.0198(6) Uani 1 1 d . . .
N4 N -0.13183(14) 0.0453(2) 0.77662(19) 0.0209(6) Uani 1 1 d . . .
N5 N -0.01089(16) 0.1014(3) 0.9090(2) 0.0320(7) Uani 1 1 d . . .
N6 N -0.05094(14) 0.2022(2) 0.84941(18) 0.0198(6) Uani 1 1 d . . .
C1 C 0.15830(17) 0.6888(3) 0.8732(2) 0.0218(7) Uani 1 1 d . . .
H1 H 0.1845 0.6311 0.8536 0.026 Uiso 1 1 calc R . .
C2 C 0.1182(2) 0.8535(3) 0.9091(3) 0.0322(8) Uani 1 1 d . . .
H2 H 0.1134 0.9378 0.9203 0.039 Uiso 1 1 calc R . .
C3 C 0.06991(17) 0.5420(3) 0.9011(2) 0.0179(7) Uani 1 1 d . . .
C4 C -0.01080(18) 0.5429(3) 0.8712(2) 0.0204(7) Uani 1 1 d . . .
H4 H -0.0371 0.6192 0.8598 0.025 Uiso 1 1 calc R . .
C5 C -0.05366(17) 0.4333(3) 0.8579(2) 0.0196(7) Uani 1 1 d . . .
C6 C -0.01193(17) 0.3211(3) 0.8722(2) 0.0187(7) Uani 1 1 d . . .
C7 C 0.06934(17) 0.3206(3) 0.9058(2) 0.0207(7) Uani 1 1 d . . .
H7 H 0.0957 0.2445 0.9168 0.025 Uiso 1 1 calc R . .
C8 C 0.11274(17) 0.4305(3) 0.9234(2) 0.0182(7) Uani 1 1 d . . .
C9 C -0.12259(18) 0.1662(3) 0.7702(2) 0.0215(7) Uani 1 1 d . . .
H9 H -0.1602 0.2187 0.7184 0.026 Uiso 1 1 calc R . .
C10 C -0.06172(18) 0.0108(3) 0.8638(3) 0.0304(8) Uani 1 1 d . . .
H10 H -0.0512 -0.0709 0.8888 0.036 Uiso 1 1 calc R . .
C11 C 0.20232(17) 0.4198(3) 0.9613(2) 0.0195(7) Uani 1 1 d . . .
C12 C -0.13862(18) 0.4470(3) 0.8372(2) 0.0220(7) Uani 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
O3 Zn1 N4 147.30(9) 5_567 8_556
O3 Zn1 N1 108.18(10) 5_567 7_567
N4 Zn1 N1 102.81(10) 8_556 7_567
O3 Zn1 O1 101.53(8) 5_567 .
N4 Zn1 O1 90.38(10) 8_556 .
N1 Zn1 O1 86.53(10) 7_567 .
O3 Zn1 O5 85.15(8) 5_567 .
N4 Zn1 O5 84.47(9) 8_556 .
N1 Zn1 O5 90.32(9) 7_567 .
O1 Zn1 O5 173.23(8) . .
O3 Zn1 O4 57.38(9) 5_567 5_567
N4 Zn1 O4 93.18(9) 8_556 5_567
N1 Zn1 O4 163.19(9) 7_567 5_567
O1 Zn1 O4 88.23(9) . 5_567
O5 Zn1 O4 96.43(8) . 5_567
O3 Zn1 C12 28.74(10) 5_567 5_567
N4 Zn1 C12 120.62(11) 8_556 5_567
N1 Zn1 C12 136.45(10) 7_567 5_567
O1 Zn1 C12 95.73(9) . 5_567
O5 Zn1 C12 90.69(8) . 5_567
O4 Zn1 C12 28.63(9) 5_567 5_567
C11 O1 Zn1 149.9(2) . .
C12 O3 Zn1 101.1(2) . 5_567
C12 O4 Zn1 78.81(18) . 5_567
Zn1 O5 H5A 106.4 . .
Zn1 O5 H5B 117.8 . .
H5A O5 H5B 116.4 . .
C1 N1 C2 102.8(3) . .
C1 N1 Zn1 134.2(2) . 7_567
C2 N1 Zn1 122.1(2) . 7_567
C2 N2 N3 102.8(2) . .
C1 N3 N2 109.3(3) . .
C1 N3 C3 129.7(3) . .
N2 N3 C3 120.3(2) . .
C9 N4 C10 103.2(3) . .
C9 N4 Zn1 130.8(2) . 8_455
C10 N4 Zn1 125.9(2) . 8_455
C10 N5 N6 103.1(3) . .
C9 N6 N5 109.5(3) . .
C9 N6 C6 130.6(3) . .
N5 N6 C6 119.7(2) . .
N1 C1 N3 110.5(3) . .
N1 C1 H1 124.8 . .
N3 C1 H1 124.8 . .
N2 C2 N1 114.5(3) . .
N2 C2 H2 122.7 . .
N1 C2 H2 122.7 . .
C4 C3 C8 121.2(3) . .
C4 C3 N3 116.8(3) . .
C8 C3 N3 121.9(3) . .
C3 C4 C5 122.0(3) . .
C3 C4 H4 119.0 . .
C5 C4 H4 119.0 . .
C4 C5 C6 116.7(3) . .
C4 C5 C12 116.8(3) . .
C6 C5 C12 126.3(3) . .
C7 C6 C5 121.1(3) . .
C7 C6 N6 116.5(3) . .
C5 C6 N6 122.3(3) . .
C6 C7 C8 121.9(3) . .
C6 C7 H7 119.0 . .
C8 C7 H7 119.0 . .
C7 C8 C3 116.9(3) . .
C7 C8 C11 117.8(3) . .
C3 C8 C11 125.2(3) . .
N4 C9 N6 109.8(3) . .
N4 C9 H9 125.1 . .
N6 C9 H9 125.1 . .
N5 C10 N4 114.4(3) . .
N5 C10 H10 122.8 . .
N4 C10 H10 122.8 . .
O2 C11 O1 125.9(3) . .
O2 C11 C8 116.0(3) . .
O1 C11 C8 118.1(3) . .
O4 C12 O3 122.7(3) . .
O4 C12 C5 118.6(3) . .
O3 C12 C5 118.6(3) . .
O4 C12 Zn1 72.56(17) . 5_567
O3 C12 Zn1 50.15(15) . 5_567
C5 C12 Zn1 168.8(2) . 5_567
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.999(2) 5_567
Zn1 N4 2.036(2) 8_556
Zn1 N1 2.052(3) 7_567
Zn1 O1 2.089(2) .
Zn1 O5 2.268(2) .
Zn1 O4 2.485(2) 5_567
Zn1 C12 2.555(3) 5_567
O1 C11 1.241(3) .
O2 C11 1.230(4) .
O3 C12 1.252(4) .
O3 Zn1 1.999(2) 5_567
O4 C12 1.248(4) .
O4 Zn1 2.485(2) 5_567
O5 H5A 0.8501 .
O5 H5B 0.8502 .
N1 C1 1.315(4) .
N1 C2 1.365(4) .
N1 Zn1 2.052(3) 7_567
N2 C2 1.299(4) .
N2 N3 1.368(3) .
N3 C1 1.328(3) .
N3 C3 1.429(4) .
N4 C9 1.316(4) .
N4 C10 1.364(4) .
N4 Zn1 2.036(2) 8_455
N5 C10 1.298(4) .
N5 N6 1.360(3) .
N6 C9 1.338(4) .
N6 C6 1.428(4) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.384(4) .
C3 C8 1.392(4) .
C4 C5 1.389(4) .
C4 H4 0.9300 .
C5 C6 1.401(4) .
C5 C12 1.511(4) .
C6 C7 1.383(4) .
C7 C8 1.389(4) .
C7 H7 0.9300 .
C8 C11 1.525(4) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C12 Zn1 2.555(3) 5_567
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
O3 Zn1 O1 C11 6.9(5) 5_567 . . .
N4 Zn1 O1 C11 156.3(4) 8_556 . . .
N1 Zn1 O1 C11 -100.9(4) 7_567 . . .
O5 Zn1 O1 C11 -163.3(6) . . . .
O4 Zn1 O1 C11 63.1(4) 5_567 . . .
C12 Zn1 O1 C11 35.4(4) 5_567 . . .
C2 N2 N3 C1 -2.2(3) . . . .
C2 N2 N3 C3 -173.8(3) . . . .
C10 N5 N6 C9 -1.7(3) . . . .
C10 N5 N6 C6 -176.9(3) . . . .
C2 N1 C1 N3 0.4(3) . . . .
Zn1 N1 C1 N3 -168.6(2) 7_567 . . .
N2 N3 C1 N1 1.1(3) . . . .
C3 N3 C1 N1 171.7(3) . . . .
N3 N2 C2 N1 2.5(4) . . . .
C1 N1 C2 N2 -1.9(4) . . . .
Zn1 N1 C2 N2 168.8(2) 7_567 . . .
C1 N3 C3 C4 -139.8(3) . . . .
N2 N3 C3 C4 29.9(4) . . . .
C1 N3 C3 C8 37.4(5) . . . .
N2 N3 C3 C8 -152.9(3) . . . .
C8 C3 C4 C5 -2.7(5) . . . .
N3 C3 C4 C5 174.6(3) . . . .
C3 C4 C5 C6 -2.4(4) . . . .
C3 C4 C5 C12 173.3(3) . . . .
C4 C5 C6 C7 4.7(4) . . . .
C12 C5 C6 C7 -170.5(3) . . . .
C4 C5 C6 N6 -172.8(3) . . . .
C12 C5 C6 N6 12.0(4) . . . .
C9 N6 C6 C7 -137.9(3) . . . .
N5 N6 C6 C7 36.3(4) . . . .
C9 N6 C6 C5 39.7(5) . . . .
N5 N6 C6 C5 -146.2(3) . . . .
C5 C6 C7 C8 -2.1(4) . . . .
N6 C6 C7 C8 175.5(3) . . . .
C6 C7 C8 C3 -2.9(4) . . . .
C6 C7 C8 C11 179.5(3) . . . .
C4 C3 C8 C7 5.2(4) . . . .
N3 C3 C8 C7 -171.8(3) . . . .
C4 C3 C8 C11 -177.3(3) . . . .
N3 C3 C8 C11 5.6(4) . . . .
C10 N4 C9 N6 -0.1(3) . . . .
Zn1 N4 C9 N6 -176.96(19) 8_455 . . .
N5 N6 C9 N4 1.2(3) . . . .
C6 N6 C9 N4 175.8(3) . . . .
N6 N5 C10 N4 1.6(4) . . . .
C9 N4 C10 N5 -1.0(4) . . . .
Zn1 N4 C10 N5 176.0(2) 8_455 . . .
Zn1 O1 C11 O2 158.3(3) . . . .
Zn1 O1 C11 C8 -23.3(6) . . . .
C7 C8 C11 O2 64.7(4) . . . .
C3 C8 C11 O2 -112.7(3) . . . .
C7 C8 C11 O1 -113.9(3) . . . .
C3 C8 C11 O1 68.7(4) . . . .
Zn1 O4 C12 O3 -0.8(3) 5_567 . . .
Zn1 O4 C12 C5 -178.8(3) 5_567 . . .
Zn1 O3 C12 O4 0.9(3) 5_567 . . .
Zn1 O3 C12 C5 179.0(2) 5_567 . . .
C4 C5 C12 O4 23.6(4) . . . .
C6 C5 C12 O4 -161.2(3) . . . .
C4 C5 C12 O3 -154.5(3) . . . .
C6 C5 C12 O3 20.6(4) . . . .
C4 C5 C12 Zn1 -150.6(9) . . . 5_567
C6 C5 C12 Zn1 24.6(12) . . . 5_567
