Adipato bridged novel hexanuclear Cu(ii) and polymeric Co(ii) coordination compounds involving cooperative supramolecular assemblies and encapsulated guest water clusters in a square grid host: antiproliferative evaluation and theoretical studies.
Nath, Hiren; Dutta, Debajit; Sharma, Pranay; Frontera, Antonio; Verma, Akalesh K.; Barceló-Oliver, Miquel; Devi, Mary; Bhattacharyya, Manjit K.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 9863–9881; doi:10.1039/d0dt01007c

data_7704727
_publ_section_title
;
 Adipato bridged novel hexanuclear Cu(ii) and polymeric Co(ii)
 coordination compounds involving cooperative supramolecular assemblies
 and encapsulated guest water clusters in a square grid host:
 antiproliferative evaluation and theoretical studies.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9863
_journal_page_last               9881
_journal_paper_doi               10.1039/d0dt01007c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C6 H18 Co O9'
_chemical_formula_weight         293.13
_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
;
2019-12-21 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.548(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0383(7)
_cell_length_b                   15.1299(14)
_cell_length_c                   12.5637(11)
_cell_measurement_reflns_used    3035
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.50
_cell_volume                     1178.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.967
_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  0.0645
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13558
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.538
_diffrn_reflns_theta_min         2.496
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.488
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.501
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.823
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.823
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.1461
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4470
_refine_ls_wR_factor_ref         0.4594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1727
_reflns_number_total             2363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01007c2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7704726--7704727.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704727
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              24661