Copper(ii) complexes with tridentate Schiff base-like ligands: solid state and solution structures and anticancer activity.
Dankhoff, Katja; Gold, Madeleine; Kober, Luisa; Schmitt, Florian; Pfeifer, Lena; Dürrmann, Andreas; Kostrhunova, Hana; Rothemund, Matthias; Brabec, Viktor; Schobert, Rainer; Weber, Birgit; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15220–15230; doi:10.1039/c9dt02571e

data_7701176
_publ_section_title
;
 Copper(ii) complexes with tridentate Schiff base-like ligands: solid
 state and solution structures and anticancer activity.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15220
_journal_page_last               15230
_journal_paper_doi               10.1039/c9dt02571e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C12 H12 Br Cu N3 O2'
_chemical_formula_weight         373.70
_chemical_name_common            '[CuL30dBr]'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-07-27
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-03 deposited with the CCDC.    2019-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.207(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6905(4)
_cell_length_b                   24.3476(14)
_cell_length_c                   7.7833(4)
_cell_measurement_reflns_used    5553
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      1.68
_cell_volume                     1339.46(13)
_computing_cell_refinement       X-AREA-STOE
_computing_data_collection       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  STOE-STADIVARI
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8129
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.523
_diffrn_reflns_theta_min         1.673
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.614
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0630P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                2226
_reflns_number_total             3151
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02571e2.cif
_cod_data_source_block           cl115
_cod_depositor_comments
'Adding full bibliography for 7701175--7701183.cif.'
_cod_database_code               7701176
_shelx_res_checksum              42258