#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:57:51 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/07/7060737.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_7060737
loop_
_publ_author_name
'Das, Amal'
'Sharma, Pranay'
'Frontera, Antonio'
'Barcelo-Oliver, Miquel'
'Verma, Akalesh K.'
'Ahmed, Ruksana Sultana'
'Hussain, Sahid'
'Bhattacharyya, Manjit K.'
_publ_section_title
;
 Supramolecular assemblies involving biologically relevant antiparallel
 π-stacking and unconventional solvent driven structural topology in
 maleato and fumarato bridged Zn(ii) coordination polymers:
 antiproliferative evaluation and theoretical studies
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13040
_journal_page_last               13055
_journal_paper_doi               10.1039/D1NJ00619C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C14 H18 N4 O6 Zn'
_chemical_formula_weight         403.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-16 deposited with the CCDC.	2021-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.39(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.558(9)
_cell_length_b                   9.045(9)
_cell_length_c                   9.977(9)
_cell_measurement_reflns_used    7865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.87
_cell_measurement_theta_min      2.21
_cell_volume                     831.6(14)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0279
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15747
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_min         2.624
_exptl_absorpt_coefficient_mu    1.517
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0114(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0215P)²+0.4576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0570
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1781
_reflns_number_total             2072
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00619c2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7060736--7060737.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060737
_shelx_shelxl_version_number     2018/3
_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.
;
_exptl_absorpt_special_details   SADABS
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.500000 0.500000 0.500000 0.02074(9) Uani 1 2 d S . P . .
O1 O 0.52269(11) 0.27377(11) 0.47605(11) 0.0264(2) Uani 1 1 d . . . . .
O2 O 0.71792(13) 0.21441(12) 0.64737(13) 0.0391(3) Uani 1 1 d . . . . .
O6 O 0.62032(12) 0.48259(11) 0.71626(12) 0.0306(2) Uani 1 1 d . . . . .
N1 N 0.69517(14) 0.54825(15) 0.44059(14) 0.0282(3) Uani 1 1 d . . . . .
C6 C 0.60508(15) 0.18304(15) 0.55368(15) 0.0226(3) Uani 1 1 d . . . . .
C7 C 0.56422(16) 0.02298(14) 0.53489(16) 0.0244(3) Uani 1 1 d . . . . .
C1 C 0.78345(17) 0.65933(17) 0.49734(18) 0.0326(4) Uani 1 1 d . . . . .
H1 H 0.762237 0.713755 0.570991 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7257(2) 0.4708(2) 0.3385(2) 0.0403(4) Uani 1 1 d . . . . .
H5 H 0.663989 0.391307 0.297864 0.048 Uiso 1 1 calc R U . . .
C2 C 0.90514(19) 0.6990(2) 0.4535(2) 0.0422(4) Uani 1 1 d . . . . .
C3 C 0.9337(2) 0.6181(2) 0.3467(2) 0.0530(5) Uani 1 1 d . . . . .
H3 H 1.014724 0.641984 0.312556 0.064 Uiso 1 1 calc R U . . .
N3 N 0.9883(2) 0.8189(3) 0.5122(3) 0.0740(7) Uani 1 1 d . . . . .
C4 C 0.8446(3) 0.5033(2) 0.2903(2) 0.0533(5) Uani 1 1 d . . . . .
H4 H 0.864599 0.445846 0.217849 0.064 Uiso 1 1 calc R U . . .
H6A H 0.679100 0.413900 0.713800 0.080 Uiso 1 1 d . U . . .
H6B H 0.677700 0.555000 0.750500 0.080 Uiso 1 1 d . U . . .
H3A H 1.059601 0.832300 0.493200 0.080 Uiso 1 1 d . U . . .
H3B H 1.002300 0.819500 0.601705 0.080 Uiso 1 1 d . U . . .
H7 H 0.634700 -0.050100 0.578100 0.080 Uiso 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'
Cl Cl 0.1484 0.1585 '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 O1 180.0 . 3_666 ?
O1 Zn1 N1 87.50(5) . 3_666 ?
O1 Zn1 N1 92.50(5) 3_666 3_666 ?
O1 Zn1 N1 92.50(5) . . ?
O1 Zn1 N1 87.50(5) 3_666 . ?
N1 Zn1 N1 180.0 3_666 . ?
O1 Zn1 O6 90.06(4) . 3_666 ?
O1 Zn1 O6 89.94(4) 3_666 3_666 ?
N1 Zn1 O6 91.10(5) 3_666 3_666 ?
N1 Zn1 O6 88.90(5) . 3_666 ?
O1 Zn1 O6 89.94(4) . . ?
O1 Zn1 O6 90.06(4) 3_666 . ?
N1 Zn1 O6 88.90(5) 3_666 . ?
N1 Zn1 O6 91.10(5) . . ?
O6 Zn1 O6 180.00(5) 3_666 . ?
C6 O1 Zn1 129.91(9) . . ?
Zn1 O6 H6A 101.92(9) . . ?
Zn1 O6 H6B 116.89(9) . . ?
H6A O6 H6B 102.25(12) . . ?
C5 N1 C1 118.54(15) . . ?
C5 N1 Zn1 119.16(11) . . ?
C1 N1 Zn1 122.19(11) . . ?
O1 C6 O2 125.86(13) . . ?
O1 C6 C7 117.09(12) . . ?
O2 C6 C7 117.04(12) . . ?
C7 C7 C6 123.39(16) 3_656 . ?
C7 C7 H7 117.88(16) 3_656 . ?
C6 C7 H7 118.71(13) . . ?
N1 C1 C2 123.08(17) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
N1 C5 C4 121.56(18) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C3 C2 N3 122.37(18) . . ?
C3 C2 C1 117.31(17) . . ?
N3 C2 C1 120.3(2) . . ?
C4 C3 C2 119.49(18) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C2 N3 H3A 118.1(3) . . ?
C2 N3 H3B 110.9(2) . . ?
H3A N3 H3B 110.5(2) . . ?
C3 C4 C5 120.00(19) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
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 2.0781(10) . ?
Zn1 O1 2.0782(10) 3_666 ?
Zn1 N1 2.1468(13) 3_666 ?
Zn1 N1 2.1468(13) . ?
Zn1 O6 2.1646(11) 3_666 ?
Zn1 O6 2.1646(11) . ?
O1 C6 1.2529(17) . ?
O2 C6 1.2579(17) . ?
O6 H6A 0.8423(11) . ?
O6 H6B 0.8643(10) . ?
N1 C5 1.330(2) . ?
N1 C1 1.337(2) . ?
C6 C7 1.4982(18) . ?
C7 C7 1.308(3) 3_656 ?
C7 H7 0.9604(14) . ?
C1 C2 1.394(2) . ?
C1 H1 0.9500 . ?
C5 C4 1.379(3) . ?
C5 H5 0.9500 . ?
C2 C3 1.378(3) . ?
C2 N3 1.380(3) . ?
C3 C4 1.366(3) . ?
C3 H3 0.9500 . ?
N3 H3A 0.7639(19) . ?
N3 H3B 0.867(2) . ?
C4 H4 0.9500 . ?
