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_7709103
_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         'C21 H14 Br Cl2 Cu N3 O, C H4 O'
_chemical_formula_sum            'C22 H18 Br Cl2 Cu N3 O2'
_chemical_formula_weight         570.74
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-07-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-09 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                107.217(6)
_cell_angle_beta                 109.817(5)
_cell_angle_gamma                92.642(5)
_cell_formula_units_Z            2
_cell_length_a                   8.9058(4)
_cell_length_b                   10.7978(8)
_cell_length_c                   12.8382(7)
_cell_measurement_reflns_used    3304
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0320
_cell_measurement_theta_min      3.5050
_cell_volume                     1094.58(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -4.00  86.00   1.00   10.00    --   17.61  57.00  60.00   90
  2  \w    -12.00  88.00   1.00   10.00    --   17.61  77.00-180.00  100
  3  \w    -20.00  60.00   1.00   10.00    --   17.61 -99.00 -60.00   80
  4  \w    -53.00  48.00   1.00   10.00    --   17.61 -77.00  60.00  101
  5  \w    -26.00  91.00   1.00   10.00    --   17.61  19.00   0.00  117
  6  \w     35.00  94.00   1.00   10.00    --   17.61 178.00 -90.00   59
  7  \w     35.00  94.00   1.00   10.00    --   17.61 178.00  90.00   59
  8  \w    -20.00  27.00   1.00   10.00    --   17.61 -99.00-180.00   47
  9  \w    -92.00   6.00   1.00   10.00    --  -19.88 -38.00  60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0382083000
_diffrn_orient_matrix_UB_12      0.0485750000
_diffrn_orient_matrix_UB_13      0.0560775000
_diffrn_orient_matrix_UB_21      -0.0147707000
_diffrn_orient_matrix_UB_22      0.0499529000
_diffrn_orient_matrix_UB_23      -0.0260091000
_diffrn_orient_matrix_UB_31      -0.0753958000
_diffrn_orient_matrix_UB_32      0.0019036000
_diffrn_orient_matrix_UB_33      0.0073302000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15782
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.419
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0402P)^2^+0.6649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3253
_reflns_number_total             4467
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02988f2.cif
_cod_data_source_block           20190422-czf-zyj-b19cu-1aaa
_cod_depositor_comments
'Adding full bibliography for 7709100--7709103.cif.'
_cod_original_cell_volume        1094.57(12)
_cod_database_code               7709103
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.708
_shelx_estimated_absorpt_t_min   0.364
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C15(H15), C11(H11), C17(H17), C5(H5), C18(H18), C21(H21), C13(H13),
 C3(H3), C14(H14), C16(H16), C0AA(H0AA), C12(H12)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O22(H22)
;
_shelx_res_checksum              53972
_shelx_hkl_checksum              74755
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.738
_oxdiff_exptl_absorpt_empirical_full_min 0.688