Terpyridine copper(II) complexes as potential anticancer agents by inhibiting cell proliferation, blocking the cell cycle and inducing apoptosis in BEL-7402 cells.
Gu, Yun-Qiong; Zhong, Yu-Jun; Hu, Mei-Qi; Li, Huan-Qing; Yang, Kun; Dong, Qi; Liang, Hong; Chen, Zhen-Feng; Dalton transactions (Cambridge, England : 2003) 51 (2022) 1968–1978; doi:10.1039/d1dt02988f

data_7709101
_publ_section_title
;
 Terpyridine copper(II) complexes as potential anticancer agents by
 inhibiting cell proliferation, blocking the cell cycle and inducing
 apoptosis in BEL-7402 cells.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1968
_journal_page_last               1978
_journal_paper_doi               10.1039/d1dt02988f
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C24 H24 Br Cu N3 O3 S, O, H2 O'
_chemical_formula_sum            'C24 H26 Br Cu N3 O5 S'
_chemical_formula_weight         611.99
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-11-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-11-14 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.491(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.639(6)
_cell_length_b                   7.799(3)
_cell_length_c                   20.545(7)
_cell_measurement_reflns_used    7376
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.38
_cell_volume                     2967.4(18)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0617
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22027
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.995
_exptl_absorpt_coefficient_mu    2.187
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5192
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0780
_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^)+(0.1186P)^2^+14.3160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2071
_refine_ls_wR_factor_ref         0.2237
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3886
_reflns_number_total             5192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02988f2.cif
_cod_data_source_block           aaaa
_cod_depositor_comments
'Adding full bibliography for 7709100--7709103.cif.'
_cod_original_cell_volume        2967.1(18)
_cod_database_code               7709101
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.694
_shelx_estimated_absorpt_t_min   0.633
_olex2_refinement_description
;
1. Restrained distances
 C22-C23 \\sim C22A-C23A
 with sigma of 0.02
 S1A-C23A \\sim S1A-C22A
 with sigma of 0.02
 S1-C23 \\sim S1-C22
 with sigma of 0.02
 S1-O1 \\sim S1A-O1
 with sigma of 0.02
 S1-C22 \\sim S1-C23
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C22 \\sim C23: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
S1 \\sim O1 \\sim C23 \\sim C22 \\sim S1A \\sim C23A \\sim C22A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
S1 \\sim O1 \\sim C23 \\sim C22: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.04
3. Rigid body (RIGU) restrains
 C22A, C23A, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S1, C22, C23, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C23, S1, C22, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(S1A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C22A)=Sof(H22D)=
 Sof(H22E)=Sof(H22F)=1-FVAR(1)
 Sof(S1)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=FVAR(1)
5.a Riding coordinates:
 O5(H5A,H5B), C22A(H22D,H22E,H22F)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C4(H4), C7(H7), C15(H15), C13(H13), C19(H19), C1(H1),
 C3(H3A), C18(H18), C20(H20), C2(H2A), C21(H21)
5.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C22(H22A,H22B,H22C), C23A(H23D,H23E,
 H23F)
5.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O2(H2)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'