First heterobimetallic Cu(i)‒dppf complexes designed for anticancer applications: synthesis, structural characterization and cytotoxicity
Bravo, Catarina; Robalo, M. Paula; Marques, Fernanda; Fernandes, Alexandra R.; Sequeira, Diogo A.; M. Piedade, M. Fátima; Garcia, M. Helena; de Brito, Maria J. Villa; Morais, Tânia S.; New Journal of Chemistry 43 (2019) 12308–; doi:10.1039/C9NJ02068C

data_7058580
_publ_section_title
;
 First heterobimetallic Cu(i)--dppf complexes designed for anticancer
 applications: synthesis, structural characterization and cytotoxicity
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12308
_journal_paper_doi               10.1039/C9NJ02068C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C47 H39 B Cl2 Cu F4 Fe N3 P2'
_chemical_formula_weight         984.85
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-24 deposited with the CCDC.    2019-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.142(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1758(5)
_cell_length_b                   15.3256(4)
_cell_length_c                   18.3409(5)
_cell_measurement_reflns_used    7028
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.29
_cell_volume                     4409.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Mercury
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0565
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35765
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.055
_diffrn_reflns_theta_min         2.597
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       prism
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.496
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_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0392P)^2^+2.4172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6407
_reflns_number_total             8689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02068c2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7058578--7058580.cif.'
_cod_database_code               7058580
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.593
_shelx_estimated_absorpt_t_max   0.816
_shelx_res_checksum              79589