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
Das, Amal; Sharma, Pranay; Frontera, Antonio; Barcelo-Oliver, Miquel; Verma, Akalesh K.; Ahmed, Ruksana Sultana; Hussain, Sahid; Bhattacharyya, Manjit K.; New Journal of Chemistry 45 (2021) 13040–13055; doi:10.1039/D1NJ00619C

data_7060737
_publ_section_title
;
 Supramolecular assemblies involving biologically relevant antiparallel
 \p-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       '\f and \w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0215P)^2^+0.4576P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              15607