Biologically relevant and energetically significant cooperative ternary (π‒π)2/(π‒π)1/(π‒π)2 assemblies and fascinating discrete (H2O)21 clusters in isostructural 2,5-pyridine dicarboxylato Co(ii) and Zn(ii) phenanthroline compounds: antiproliferative evaluation and theoretical studies
Chetry, Sanjib; Sharma, Pranay; Frontera, Antonio; Saha, Utpal; Verma, Akalesh K.; Sarma, Bipul; Kalita, Paran Jyoti; Bhattacharyya, Manjit K.; New Journal of Chemistry 45 (2021) 3699–3715; doi:10.1039/D0NJ04338A

data_7060296
_publ_section_title
;
 Biologically relevant and energetically significant cooperative ternary
 (\p--\p)2/(\p--\p)1/(\p--\p)2 assemblies and fascinating discrete (H2O)21
 clusters in isostructural 2,5-pyridine dicarboxylato Co(ii) and Zn(ii)
 phenanthroline compounds: antiproliferative evaluation and theoretical
 studies
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3699
_journal_page_last               3715
_journal_paper_doi               10.1039/D0NJ04338A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         C31H19CoN5O4,8.5(H2O),0.5(H2O)
_chemical_formula_sum            'C31 H36 Co N5 O13'
_chemical_formula_weight         745.58
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-12-18 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   37.4938(11)
_cell_length_b                   37.4938(11)
_cell_length_c                   12.6456(4)
_cell_measurement_reflns_used    6141
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.77
_cell_measurement_theta_min      2.31
_cell_volume                     15395.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.937
_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  0.0469
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32781
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         1.086
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       plate
_exptl_crystal_F_000             6984
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.686
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6304
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.457
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1341P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3837
_reflns_number_total             6304
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04338a2.cif
_cod_data_source_block           bscophenpdc
_cod_depositor_comments
'Adding full bibliography for 7060296--7060297.cif.'
_cod_original_cell_volume        15395.3(10)
_cod_database_code               7060296
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.820
_shelx_estimated_absorpt_t_max   0.904
_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              45116
_shelx_hkl_checksum              7340