Identification of potent anticancer copper(II) complexes containing tripodal bis[2-ethyl-di(3,5-dialkyl-1<i>H</i>-pyrazol-1-yl)]amine moiety.
Massoud, Salah S.; Louka, Febee R.; Dial, Madison T.; Malek, Andrew J.; Fischer, Roland C.; Mautner, Franz A.; Vančo, Ján; Malina, Tomáš; Dvořák, Zdeněk; Trávníček, Zdeněk; Dalton transactions (Cambridge, England : 2003) 50 (2021) 11521–11534; doi:10.1039/d1dt01724a

data_7708124
_publ_section_title
;
 Identification of potent anticancer copper(II) complexes containing
 tripodal bis[2-ethyl-di(3,5-dialkyl-1<i>H</i>-pyrazol-1-yl)]amine moiety.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11521
_journal_page_last               11534
_journal_paper_doi               10.1039/d1dt01724a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C43 H64 Cl4 Cu2 N12 O9'
_chemical_formula_weight         1161.96
_chemical_name_common            '[Cu(L1)Cl](ClO4)(MeOH)0.5'
_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-2016/6
_audit_update_record
;
2021-04-11 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                115.690(2)
_cell_angle_beta                 108.072(2)
_cell_angle_gamma                100.254(2)
_cell_formula_units_Z            1
_cell_length_a                   10.9839(4)
_cell_length_b                   12.3595(5)
_cell_length_c                   12.5141(5)
_cell_measurement_reflns_used    8794
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.50
_cell_volume                     1355.13(10)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26771
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.999
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.095
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.9235
_exptl_absorpt_correction_T_min  0.7638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       prism
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         5889
_refine_ls_number_restraints     269
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+1.6931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4554
_reflns_number_total             5889
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01724a2.cif
_cod_data_source_block           rf1186t
_cod_database_code               7708124
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.826
_shelx_estimated_absorpt_t_max   0.885
_shelx_res_checksum              91404
_shelx_hkl_checksum              7302