Biological evaluation of dinuclear copper complex/dichloroacetic acid cocrystal against human breast cancer: design, synthesis, characterization, DFT studies and cytotoxicity assays
Usman, Mohammad; Arjmand, Farukh; Khan, Rais Ahmad; Alsalme, Ali; Ahmad, Musheer; Tabassum, Sartaj; RSC Adv. 7 (2017) 47920–; doi:10.1039/C7RA08262B

data_7229318
_publ_section_title
;
 Biological evaluation of dinuclear copper complex/dichloroacetic acid
 cocrystal against human breast cancer: design, synthesis,
 characterization, DFT studies and cytotoxicity assays
;
_journal_issue                   76
_journal_name_full               'RSC Adv.'
_journal_page_first              47920
_journal_paper_doi               10.1039/C7RA08262B
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C88 H100 Cl9 Cu4 N12 O24'
_chemical_formula_weight         2283.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-04-03 deposited with the CCDC.
2017-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                109.079(5)
_cell_angle_beta                 91.480(5)
_cell_angle_gamma                114.551(5)
_cell_formula_units_Z            1
_cell_length_a                   12.790(5)
_cell_length_b                   14.351(5)
_cell_length_c                   15.034(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2329.8(15)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27813
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.145
_exptl_absorpt_coefficient_mu    1.241
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             1173
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_refine_diff_density_max         4.220
_refine_diff_density_min         -2.306
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         8221
_refine_ls_number_restraints     622
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0829
_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^)+(0.0912P)^2^+32.7936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2178
_refine_ls_wR_factor_ref         0.2229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7323
_reflns_number_total             8221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra08262b2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2329.8(14)
_cod_database_code               7229318
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.723
_shelx_estimated_absorpt_t_max   0.836
_shelx_res_checksum              57508