Solvent-driven structural topology involving energetically significant intra- and intermolecular chelate ring contacts and anticancer activities of Cu(ii) phenanthroline complexes involving benzoates: experimental and theoretical studies
Bhattacharyya, Manjit K.; Saha, Utpal; Dutta, Debajit; Das, Amal; Verma, Akalesh K.; Frontera, Antonio; RSC Advances 9 (2019) 16339–; doi:10.1039/C9RA01181A

data_7232824
_publ_section_title
;
 Solvent-driven structural topology involving energetically significant
 intra- and intermolecular chelate ring contacts and anticancer activities
 of Cu(ii) phenanthroline complexes involving benzoates: experimental and
 theoretical studies
;
_journal_issue                   29
_journal_name_full               'RSC Advances'
_journal_page_first              16339
_journal_paper_doi               10.1039/C9RA01181A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C30 H28 Cu2 O10, C38 H30 Cu2 N4 O6, N2 O6 '
_chemical_formula_sum            'C68 H58 Cu4 N6 O22'
_chemical_formula_weight         1565.36
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-14 deposited with the CCDC.    2019-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.9860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.0440(10)
_cell_length_b                   9.8805(3)
_cell_length_c                   21.1886(7)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.38
_cell_volume                     6699.4(4)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0414
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39429
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.004
_diffrn_reflns_theta_min         2.157
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.336
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       Block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         9711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+4.6258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6939
_reflns_number_total             9711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra01181a2.cif
_cod_data_source_block           Comp-1
_cod_database_code               7232824
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              76290