A Cu(ii) complex targeting the translocator protein: in vitro and in vivo antitumor potential and mechanistic insights.
Montagner, D.; Fresch, B.; Browne, K.; Gandin, V.; Erxleben, A.; Chemical communications (Cambridge, England) 53 (2016) 134–137; doi:10.1039/c6cc08100b

data_7119605
_publ_section_title
;
 A Cu(ii) complex targeting the translocator protein: in vitro and in vivo
 antitumor potential and mechanistic insights.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              134
_journal_page_last               137
_journal_paper_doi               10.1039/c6cc08100b
_journal_volume                  53
_journal_year                    2016
_chemical_formula_sum            'C18 H20 Br2 Cl2 Cu N4 O S'
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;
 ?
;
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_symmetry_space_group_name_Hall  '-P 2ybc'
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;
2016-04-08 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement
;
'Sat Mar 22 04:50:10 2014'
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_computing_data_collection
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'Sat Mar 22 04:50:10 2014'
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_computing_data_reduction
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'Sat Mar 22 04:50:10 2014'
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
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_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.2470
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_number            10637
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.342
_diffrn_reflns_theta_min         2.940
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.892
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70377
_exptl_absorpt_correction_type   multi-scan
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;
crysalispro, agilent technologies,
version 1.171.37.31 (release 14-01-2014 crysalis171 .net)
(compiled jan 14 2014,18:38:05)
empirical absorption correction using spherical harmonics,
 implemented in scale3 abspack scaling algorithm.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1252
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
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_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.269
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_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.2037
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0608P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.2413
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2126
_reflns_number_total             5182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc08100b2.cif
_cod_data_source_block           dm_1
_cod_database_code               7119605
_shelx_estimated_absorpt_t_min   0.441
_shelx_estimated_absorpt_t_max   0.909
_shelxl_version_number           2014-1
_shelx_res_checksum              43291
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