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_7058579
_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            'C46 H37 B Cu F4 Fe N3 P2'
_chemical_formula_weight         899.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                 93.495(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3248(6)
_cell_length_b                   16.7020(8)
_cell_length_c                   20.6229(12)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.32
_cell_volume                     3893.5(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0499
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
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_diffrn_reflns_number            31102
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.110
_diffrn_reflns_theta_min         2.435
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6825
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.600
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_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.794
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_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0660P)^2^+1.0271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6132
_reflns_number_total             7691
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02068c2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7058578--7058580.cif.'
_cod_database_code               7058579
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.569
_shelx_estimated_absorpt_t_max   0.816
_shelx_res_checksum              61844