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_7060563
_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            'C17 H18 Cl2 Cu N4 O'
_chemical_formula_weight         428.79
_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
;
2021-03-21 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.58
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.104
_cell_length_b                   20.615
_cell_length_c                   9.627
_cell_measurement_reflns_used    7576
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.34
_cell_measurement_theta_min      2.21
_cell_volume                     1803.260
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0603
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            34599
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.381
_diffrn_reflns_theta_min         2.898
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  0.7765
_exptl_absorpt_correction_T_min  0.6227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1154 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.8268.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0032(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   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+0.9317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1273
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3476
_reflns_number_total             4497
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01004b2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7060562--7060563.cif.'
_cod_original_cell_volume        1803.3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060563
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              15816