#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:14:16 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268896 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/07/7060777.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_7060777
loop_
_publ_author_name
'Bhunia, Suprava'
'Dutta, Basudeb'
'Pal, Kunal'
'Chandra, Angeera'
'Jana, Kuladip'
'Sinha, Chittaranjan'
_publ_section_title
;
 Ultra-trace level detection of Cu2+ in an aqueous medium by novel
 Zn(ii)-dicarboxylato--pyridyl coordination polymers and cell imaging with
 HepG2 cells
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13941
_journal_page_last               13948
_journal_paper_doi               10.1039/D1NJ00917F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C19 H12 Cl N3 O5 Zn'
_chemical_formula_weight         463.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-06-04 deposited with the CCDC.	2021-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                66.626(2)
_cell_angle_beta                 75.962(2)
_cell_angle_gamma                65.717(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0876(7)
_cell_length_b                   10.0804(8)
_cell_length_c                   11.7778(9)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.47
_cell_volume                     898.68(12)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30567
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.470
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.861
_exptl_transmission_factor_min   0.602
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0339P)²+0.4485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0675
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3952
_reflns_number_total             4070
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00917f2.cif
_cod_data_source_block           BDZN1_a
_cod_depositor_comments
'Adding full bibliography for 7060776--7060777.cif.'
_cod_database_code               7060777
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.71901(2) 0.62541(2) 0.75843(2) 0.03060(7) Uani 1 1 d . . . A 4
Cl1 Cl 0.78386(8) 0.91102(6) 0.15390(4) 0.05802(14) Uani 1 1 d . . . A 4
O1 O 0.72850(15) 0.57367(14) 0.93837(10) 0.0347(2) Uani 1 1 d . . . A 4
H1A H 0.759434 0.634004 0.947973 0.052 Uiso 1 1 calc R U . A 4
O2 O 0.55786(15) 0.37764(16) 0.91533(12) 0.0439(3) Uani 1 1 d . . . A 4
O3 O 0.74290(14) 0.41234(13) 0.75542(10) 0.0368(2) Uani 1 1 d . . . A 4
O5 O 0.81445(18) -0.20529(15) 0.92741(12) 0.0466(3) Uani 1 1 d . . . A 4
N2 N 0.74034(14) 0.72425(13) 0.56604(11) 0.0254(2) Uani 1 1 d . . . A 4
O4 O 0.70948(18) -0.11813(15) 0.74860(12) 0.0468(3) Uani 1 1 d . . . A 4
N1 N 0.47181(15) 0.73876(14) 0.71249(11) 0.0282(2) Uani 1 1 d . . . A 4
N3 N 0.97726(15) 0.57158(14) 0.70781(11) 0.0280(2) Uani 1 1 d . . . A 4
C14 C 0.60604(18) 0.79857(15) 0.50651(13) 0.0269(3) Uani 1 1 d . . . A 4
C10 C 0.88729(18) 0.70624(16) 0.50400(13) 0.0266(3) Uani 1 1 d . . . A 4
C11 C 0.9064(2) 0.76403(18) 0.37490(14) 0.0338(3) Uani 1 1 d . . . A 4
H11 H 1.008669 0.751139 0.331454 0.041 Uiso 1 1 calc R U . A 4
C15 C 0.45251(17) 0.80551(15) 0.58997(13) 0.0275(3) Uani 1 1 d . . . A 4
C13 C 0.6146(2) 0.86120(17) 0.37762(14) 0.0344(3) Uani 1 1 d . . . A 4
H13 H 0.521344 0.914281 0.336016 0.041 Uiso 1 1 calc R U . A 4
C16 C 0.3006(2) 0.87517(18) 0.54631(16) 0.0363(3) Uani 1 1 d . . . A 4
H16 H 0.289475 0.920897 0.461537 0.044 Uiso 1 1 calc R U . A 4
C1 C 0.66014(17) 0.33604(18) 0.83483(13) 0.0297(3) Uani 1 1 d . . . A 4
C12 C 0.7669(2) 0.84162(18) 0.31360(13) 0.0354(3) Uani 1 1 d . . . A 4
C19 C 0.33993(19) 0.74037(18) 0.79357(15) 0.0341(3) Uani 1 1 d . . . A 4
H19 H 0.353187 0.694803 0.878018 0.041 Uiso 1 1 calc R U . A 4
C9 C 1.02327(17) 0.61833(16) 0.58507(13) 0.0269(3) Uani 1 1 d . . . A 4
C4 C 0.75013(19) -0.10096(18) 0.83430(15) 0.0331(3) Uani 1 1 d . . . A 4
C17 C 0.1655(2) 0.8750(2) 0.63214(18) 0.0424(4) Uani 1 1 d . . . A 4
H17 H 0.062327 0.920760 0.605239 0.051 Uiso 1 1 calc R U . A 4
C18 C 0.1847(2) 0.8070(2) 0.75700(18) 0.0406(4) Uani 1 1 d . . . A 4
H18 H 0.095361 0.805806 0.815549 0.049 Uiso 1 1 calc R U . A 4
C7 C 1.3019(2) 0.4960(2) 0.62394(17) 0.0412(4) Uani 1 1 d . . . A 4
H7 H 1.411444 0.471038 0.595781 0.049 Uiso 1 1 calc R U . A 4
C8 C 1.18562(19) 0.58237(19) 0.53966(15) 0.0353(3) Uani 1 1 d . . . A 4
H8 H 1.215832 0.615372 0.454708 0.042 Uiso 1 1 calc R U . A 4
C2 C 0.6921(2) 0.1838(2) 0.82729(15) 0.0373(3) Uani 1 1 d . . . A 4
C5 C 1.09060(19) 0.48792(19) 0.78751(15) 0.0344(3) Uani 1 1 d . . . A 4
H5 H 1.058166 0.455505 0.872110 0.041 Uiso 1 1 calc R U . A 4
C6 C 1.2549(2) 0.4476(2) 0.74880(17) 0.0397(4) Uani 1 1 d . . . A 4
H6 H 1.331577 0.388964 0.806210 0.048 Uiso 1 1 calc R U . A 4
C3 C 0.7195(2) 0.0578(2) 0.82629(16) 0.0389(3) Uani 1 1 d . . . A 4
H1B H 0.650(3) 0.579(3) 0.975(3) 0.064(8) Uiso 1 1 d . . . B 4
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'
Cl Cl 0.1484 0.1585 '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 Zn1 N2 163.23(5) . . ?
O1 Zn1 O3 100.40(5) . . ?
N2 Zn1 O3 94.03(4) . . ?
O1 Zn1 N1 110.65(5) . . ?
N2 Zn1 N1 76.19(5) . . ?
O3 Zn1 N1 95.13(5) . . ?
O1 Zn1 N3 95.87(5) . . ?
N2 Zn1 N3 75.62(5) . . ?
O3 Zn1 N3 89.51(5) . . ?
N1 Zn1 N3 151.68(5) . . ?
Zn1 O1 H1A 109.5 . . ?
Zn1 O1 H1B 113(2) . . ?
H1A O1 H1B 106.9 . . ?
C1 O3 Zn1 120.14(10) . . ?
C10 N2 C14 121.33(12) . . ?
C10 N2 Zn1 119.64(9) . . ?
C14 N2 Zn1 118.95(10) . . ?
C19 N1 C15 118.64(13) . . ?
C19 N1 Zn1 125.75(10) . . ?
C15 N1 Zn1 115.50(10) . . ?
C5 N3 C9 119.17(13) . . ?
C5 N3 Zn1 124.94(10) . . ?
C9 N3 Zn1 115.70(9) . . ?
N2 C14 C13 121.05(14) . . ?
N2 C14 C15 114.26(12) . . ?
C13 C14 C15 124.68(13) . . ?
N2 C10 C11 121.19(14) . . ?
N2 C10 C9 114.09(12) . . ?
C11 C10 C9 124.71(13) . . ?
C12 C11 C10 117.29(14) . . ?
C12 C11 H11 121.4 . . ?
C10 C11 H11 121.4 . . ?
N1 C15 C16 121.93(14) . . ?
N1 C15 C14 114.93(12) . . ?
C16 C15 C14 123.14(13) . . ?
C12 C13 C14 117.49(14) . . ?
C12 C13 H13 121.3 . . ?
C14 C13 H13 121.3 . . ?
C15 C16 C17 118.42(15) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
O2 C1 O3 125.95(15) . . ?
O2 C1 C2 118.58(14) . . ?
O3 C1 C2 115.46(13) . . ?
C13 C12 C11 121.64(14) . . ?
C13 C12 Cl1 119.16(13) . . ?
C11 C12 Cl1 119.18(13) . . ?
N1 C19 C18 122.71(15) . . ?
N1 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
N3 C9 C8 121.58(14) . . ?
N3 C9 C10 114.84(12) . . ?
C8 C9 C10 123.56(13) . . ?
O5 C4 O4 126.35(15) . . ?
O5 C4 C3 115.77(14) . . ?
O4 C4 C3 117.88(15) . . ?
C18 C17 C16 119.81(15) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 118.49(16) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C6 C7 C8 119.89(15) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 118.47(15) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C3 C2 C1 177.22(18) . . ?
N3 C5 C6 122.38(15) . . ?
N3 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C7 C6 C5 118.50(15) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C2 C3 C4 176.08(18) . . ?
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
Zn1 O1 1.9864(11) . ?
Zn1 N2 2.0782(12) . ?
Zn1 O3 2.0820(12) . ?
Zn1 N1 2.1524(12) . ?
Zn1 N3 2.1652(12) . ?
Cl1 C12 1.7190(15) . ?
O1 H1A 0.8200 . ?
O1 H1B 0.73(3) . ?
O2 C1 1.2272(18) . ?
O3 C1 1.2632(18) . ?
O5 C4 1.241(2) . ?
N2 C10 1.3352(18) . ?
N2 C14 1.3374(18) . ?
O4 C4 1.2479(19) . ?
N1 C19 1.338(2) . ?
N1 C15 1.3494(18) . ?
N3 C5 1.3341(19) . ?
N3 C9 1.3472(18) . ?
C14 C13 1.390(2) . ?
C14 C15 1.492(2) . ?
C10 C11 1.391(2) . ?
C10 C9 1.491(2) . ?
C11 C12 1.386(2) . ?
C11 H11 0.9300 . ?
C15 C16 1.387(2) . ?
C13 C12 1.382(2) . ?
C13 H13 0.9300 . ?
C16 C17 1.388(3) . ?
C16 H16 0.9300 . ?
C1 C2 1.475(2) . ?
C19 C18 1.383(2) . ?
C19 H19 0.9300 . ?
C9 C8 1.388(2) . ?
C4 C3 1.475(2) . ?
C17 C18 1.374(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C7 C6 1.371(3) . ?
C7 C8 1.388(2) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C2 C3 1.194(2) . ?
C5 C6 1.386(2) . ?
C5 H5 0.9300 . ?
C6 H6 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
_geom_torsion_publ_flag
C10 N2 C14 C13 -0.6(2) . . . . ?
Zn1 N2 C14 C13 -177.41(10) . . . . ?
C10 N2 C14 C15 178.90(12) . . . . ?
Zn1 N2 C14 C15 2.12(15) . . . . ?
C14 N2 C10 C11 -0.1(2) . . . . ?
Zn1 N2 C10 C11 176.70(10) . . . . ?
C14 N2 C10 C9 -179.02(11) . . . . ?
Zn1 N2 C10 C9 -2.27(15) . . . . ?
N2 C10 C11 C12 0.4(2) . . . . ?
C9 C10 C11 C12 179.21(13) . . . . ?
C19 N1 C15 C16 0.0(2) . . . . ?
Zn1 N1 C15 C16 176.31(11) . . . . ?
C19 N1 C15 C14 179.85(12) . . . . ?
Zn1 N1 C15 C14 -3.82(15) . . . . ?
N2 C14 C15 N1 1.23(17) . . . . ?
C13 C14 C15 N1 -179.26(13) . . . . ?
N2 C14 C15 C16 -178.90(13) . . . . ?
C13 C14 C15 C16 0.6(2) . . . . ?
N2 C14 C13 C12 1.0(2) . . . . ?
C15 C14 C13 C12 -178.51(13) . . . . ?
N1 C15 C16 C17 -0.2(2) . . . . ?
C14 C15 C16 C17 179.95(14) . . . . ?
Zn1 O3 C1 O2 2.7(2) . . . . ?
Zn1 O3 C1 C2 -177.44(10) . . . . ?
C14 C13 C12 C11 -0.7(2) . . . . ?
C14 C13 C12 Cl1 177.69(11) . . . . ?
C10 C11 C12 C13 0.0(2) . . . . ?
C10 C11 C12 Cl1 -178.33(11) . . . . ?
C15 N1 C19 C18 0.3(2) . . . . ?
Zn1 N1 C19 C18 -175.62(12) . . . . ?
C5 N3 C9 C8 -0.4(2) . . . . ?
Zn1 N3 C9 C8 -175.69(11) . . . . ?
C5 N3 C9 C10 177.92(13) . . . . ?
Zn1 N3 C9 C10 2.64(15) . . . . ?
N2 C10 C9 N3 -0.36(17) . . . . ?
C11 C10 C9 N3 -179.29(13) . . . . ?
N2 C10 C9 C8 177.93(13) . . . . ?
C11 C10 C9 C8 -1.0(2) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
N1 C19 C18 C17 -0.4(3) . . . . ?
N3 C9 C8 C7 0.0(2) . . . . ?
C10 C9 C8 C7 -178.14(14) . . . . ?
C6 C7 C8 C9 0.4(2) . . . . ?
C9 N3 C5 C6 0.3(2) . . . . ?
Zn1 N3 C5 C6 175.14(12) . . . . ?
C8 C7 C6 C5 -0.5(3) . . . . ?
N3 C5 C6 C7 0.1(3) . . . . ?
