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_7061360
_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            'C43 H45 Cl N6 O10 Zn'
_chemical_formula_weight         906.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.1405(7)
_cell_length_b                   17.9407(5)
_cell_length_c                   22.1292(7)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.30
_cell_measurement_theta_min      2.89
_cell_volume                     8393.1(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_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_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            100629
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_min         3.799
_exptl_absorpt_coefficient_mu    1.954
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1080 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.8148.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       Block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         7565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+13.6037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7297
_reflns_number_total             7565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj05234a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7061360--7061361.cif.'
_cod_database_code               7061360
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.630
_shelx_estimated_absorpt_t_max   0.814
_shelx_res_checksum              94745