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_7060736
_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            'C43 H60 N12 O14 Zn3'
_chemical_formula_weight         1165.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 91.887(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7070(8)
_cell_length_b                   28.9106(18)
_cell_length_c                   13.0438(8)
_cell_measurement_reflns_used    9498
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.073
_cell_measurement_theta_min      3.057
_cell_volume                     5166.2(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            127573
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.226
_diffrn_reflns_theta_min         3.057
_exptl_absorpt_coefficient_mu    2.254
_exptl_absorpt_correction_T_max  0.7306
_exptl_absorpt_correction_T_min  0.3783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1562 before and 0.1024 after correction.
The Ratio of minimum to maximum transmission is 0.5155.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       Block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.430
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.00039(7)
_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   1.372
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.372
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0769
_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^)+41.0440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1941
_refine_ls_wR_factor_ref         0.1944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9249
_reflns_number_total             9432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00619c2.cif
_cod_data_source_block           shelx
_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
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060736--7060737.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060736
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.405
_shelx_estimated_absorpt_t_max   0.444
_shelx_res_checksum              30904