In vitro and in vivo anticancer activity of thiourea tripyridyl dinuclear Cu(II) complex
Jin, Jinjin; Hu, Jiyong; Qin, Yue; Zhang, Junshuai; Zhao, Jin'an; Yue, Liang; Hou, Hongwei; New Journal of Chemistry 43 (2019) 19286–19297; doi:10.1039/C9NJ03371H

data_7059057
_publ_section_title
;
 In vitro and in vivo anticancer activity of thiourea tripyridyl dinuclear
 Cu(II) complex
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19286
_journal_page_last               19297
_journal_paper_doi               10.1039/C9NJ03371H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C34 H26 Cu2 I2 N12 S2, 2(C2 H3 N)'
_chemical_formula_sum            'C38 H32 Cu2 I2 N14 S2'
_chemical_formula_weight         1129.77
_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     iterative
_audit_creation_date             2018-11-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2018-11-21 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                105.415(3)
_cell_angle_beta                 107.187(3)
_cell_angle_gamma                94.746(3)
_cell_formula_units_Z            1
_cell_length_a                   8.8160(3)
_cell_length_b                   10.8974(4)
_cell_length_c                   11.8642(4)
_cell_measurement_reflns_used    6435
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.0120
_cell_measurement_theta_min      4.0700
_cell_volume                     1033.52(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5281
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_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   -114.00 -11.00   1.00    1.50    --  -40.36 -57.00  90.00  103
  2  \w    -67.00  36.00   1.00    1.50    --  -40.36  37.00  30.00  103
  3  \w    -70.00  34.00   1.00    1.50    --  -40.36  57.00-120.00  104
  4  \w      1.00  82.00   1.00    1.50    --   40.36 -99.00 -30.00   81
  5  \w     23.00  98.00   1.00    1.50    --   40.36-125.00  30.00   75
  6  \w     24.00 168.00   1.00    4.50    --  106.83 -15.00  30.00  144
  7  \w     23.00 109.00   1.00    4.50    --  106.83 -94.00-120.00   86
  8  \w     29.00 137.00   1.00    4.50    --  106.83 -30.00-150.00  108
  9  \w     23.00 109.00   1.00    4.50    --  106.83 -94.00 120.00   86
 10  \w     29.00 116.00   1.00    4.50    --  106.83-111.00  30.00   87
 11  \w     79.00 178.00   1.00    4.50    --  106.83  45.00  30.00   99
 12  \w     38.00 124.00   1.00    4.50    --  106.83 -61.00  90.00   86
 13  \w     93.00 145.00   1.00    4.50    --  106.83 -92.00-161.00   52
 14  \w    102.00 172.00   1.00    4.50    --  106.83 111.00-150.00   70
 15  \w     76.00 123.00   1.00    4.50    --  106.83 178.00 150.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1848412000
_diffrn_orient_matrix_UB_12      0.0186119000
_diffrn_orient_matrix_UB_13      0.0337882000
_diffrn_orient_matrix_UB_21      0.0184262000
_diffrn_orient_matrix_UB_22      0.0957630000
_diffrn_orient_matrix_UB_23      0.1268642000
_diffrn_orient_matrix_UB_31      0.0031906000
_diffrn_orient_matrix_UB_32      -0.1125515000
_diffrn_orient_matrix_UB_33      0.0559527000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7828
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_min         4.095
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.333
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       rod
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.062
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+2.1767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3778
_reflns_number_total             3790
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03371h2.cif
_cod_data_source_block           1
_cod_database_code               7059057
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.278
_shelx_estimated_absorpt_t_min   0.162
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N5(H5), C16(H16), C3(H3), C15(H15), C11(H11), C9(H9), C4(H4), C17(H17),
 C10(H10), C8(H8), C2(H2), C1(H1), C14(H14)
2.b Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c)
;
_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 4.124
_oxdiff_exptl_absorpt_empirical_full_min 0.591