Solvent-driven structural topologies in phenanthroline-based co-crystals of Zn(ii) involving fascinating infinite chair-like {[(bzH)4Cl2]2−}n assemblies and unconventional layered infinite {bz-H2O-Cl}n anion-water clusters: antiproliferative evaluation and theoretical studies
Dutta, Debasish; Sharma, Pranay; Gomila, Rosa M.; Frontera, Antonio; Barcelo-Oliver, Miquel; Verma, Akalesh K.; Baruwa, Bandita; Bhattacharyya, Manjit K.; New Journal of Chemistry 46 (2022) 5638–5652; doi:10.1039/D1NJ05234A

data_7061361
_publ_section_title
;
 Solvent-driven structural topologies in phenanthroline-based co-crystals
 of Zn(ii) involving fascinating infinite chair-like
 {[(bzH)4Cl2]2&#x2212;}n assemblies and unconventional layered infinite
 {bz-H2O-Cl}n anion-water clusters: antiproliferative evaluation and
 theoretical studies
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5638
_journal_page_last               5652
_journal_paper_doi               10.1039/D1NJ05234A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C45 H33 Cl N4 O6 Zn'
_chemical_formula_weight         826.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-09 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.467(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7802(15)
_cell_length_b                   18.5879(16)
_cell_length_c                   13.4134(12)
_cell_measurement_reflns_used    5768
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.351
_cell_measurement_theta_min      3.728
_cell_volume                     3837.7(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3472
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.382
_diffrn_reflns_theta_min         3.728
_exptl_absorpt_coefficient_mu    1.992
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_refine_diff_density_max         2.155
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3472
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.1243
_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^)+(0.1383P)^2^+71.5072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3147
_refine_ls_wR_factor_ref         0.3151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3432
_reflns_number_total             3472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj05234a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7061360--7061361.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7061361
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.488
_shelx_estimated_absorpt_t_max   0.668
_shelx_res_checksum              39469