Biologically relevant unusual cooperative assemblies and fascinating infinite crown-like supramolecular nitrate‒water hosts involving guest complex cations in bipyridine and phenanthroline-based Cu(ii) coordination compounds: antiproliferative evaluation and theoretical studies
Sharma, Pranay; Nath, Hiren; Frontera, Antonio; Barcelo-Oliver, Miquel; Verma, Akalesh K.; Hussain, Sahid; Bhattacharyya, Manjit K.; New Journal of Chemistry 45 (2021) 8269–8282; doi:10.1039/D1NJ01004B

data_7060562
_publ_section_title
;
 Biologically relevant unusual cooperative assemblies and fascinating
 infinite crown-like supramolecular nitrate--water hosts involving guest
 complex cations in bipyridine and phenanthroline-based Cu(ii)
 coordination compounds: antiproliferative evaluation and theoretical
 studies
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8269
_journal_page_last               8282
_journal_paper_doi               10.1039/D1NJ01004B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C20 H22 Cu N6 O11'
_chemical_formula_weight         585.93
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-21 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.911(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9342(5)
_cell_length_b                   16.0448(9)
_cell_length_c                   14.4614(7)
_cell_measurement_reflns_used    4848
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.36
_cell_measurement_theta_min      2.29
_cell_volume                     2482.4(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14030
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         2.288
_exptl_absorpt_coefficient_mu    0.950
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       needle
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0842P)^2^+5.4814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2076
_reflns_number_total             2469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01004b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7060562--7060563.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7060562
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.818
_shelx_estimated_absorpt_t_max   0.903
_shelx_res_checksum              80645