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_7704726
_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_moiety         'C96 H84 Cu6 N16 O40'
_chemical_formula_sum            'C96 H84 Cu6 N16 O40'
_chemical_formula_weight         2483.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                79.894(9)
_cell_angle_beta                 84.538(9)
_cell_angle_gamma                71.908(9)
_cell_formula_units_Z            1
_cell_length_a                   12.317(5)
_cell_length_b                   14.999(7)
_cell_length_c                   17.394(8)
_cell_measurement_reflns_used    4277
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.01
_cell_measurement_theta_min      2.59
_cell_volume                     3004(2)
_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 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1565
_diffrn_reflns_av_unetI/netI     0.1356
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53096
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.868
_exptl_absorpt_coefficient_mu    1.127
_exptl_crystal_colour            'Dark Blue'
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       Block
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         10550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.0866
_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^)+(0.1461P)^2^+5.1959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2340
_refine_ls_wR_factor_ref         0.2998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5663
_reflns_number_total             10550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01007c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Triclinic' was changed
to 'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704726--7704727.cif.
;
_cod_database_code               7704726
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              60740