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_7701181
_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_moiety         'C14 H16 Br Cl Cu N2 O4'
_chemical_formula_sum            'C14 H16 Br Cl Cu N2 O4'
_chemical_formula_weight         455.19
_chemical_name_common            '[CuL38cBr]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-01-09
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-13 deposited with the CCDC.    2019-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                98.869(3)
_cell_angle_beta                 102.321(3)
_cell_angle_gamma                104.864(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0351(3)
_cell_length_b                   9.6830(3)
_cell_length_c                   11.4547(4)
_cell_measurement_reflns_used    12430
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      1.9
_cell_volume                     820.70(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.954
_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  0.0304
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12083
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.491
_diffrn_reflns_theta_min         1.866
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.947
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0547P)^2^+0.8234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0995
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3236
_reflns_number_total             3966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02571e2.cif
_cod_data_source_block           kd046
_cod_depositor_comments
'Adding full bibliography for 7701175--7701183.cif.'
_cod_database_code               7701181
_shelx_res_checksum              27099