Zn(ii), Cd(ii) and Hg(ii) saccharinate complexes with 2,6-bis(2-benzimidazolyl)pyridine as promising anticancer agents in breast and lung cancer cell lines via ROS-induced apoptosis.
Icsel, Ceyda; Yilmaz, Veysel T.; Aydinlik, Seyma; Aygun, Muhittin; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7842–7851; doi:10.1039/d0dt01535k

data_7704504
_publ_section_title
;
 Zn(ii), Cd(ii) and Hg(ii) saccharinate complexes with
 2,6-bis(2-benzimidazolyl)pyridine as promising anticancer agents in
 breast and lung cancer cell lines via ROS-induced apoptosis.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7842
_journal_page_last               7851
_journal_paper_doi               10.1039/d0dt01535k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C38 H26 N10 Zn, 2(C7 H4 N O3 S), 2(H2 O)'
_chemical_formula_sum            'C52 H38 N12 O8 S2 Zn'
_chemical_formula_weight         1088.43
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-04-24 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                88.570(6)
_cell_angle_beta                 82.144(5)
_cell_angle_gamma                76.167(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1938(5)
_cell_length_b                   12.5434(9)
_cell_length_c                   19.5581(14)
_cell_measurement_reflns_used    2942
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.9840
_cell_measurement_theta_min      3.3140
_cell_volume                     2405.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1333
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_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     -8.00  59.00   1.00    7.67    --   17.28 -99.00 120.00   67
  2  \w    -13.00  39.00   1.00    7.67    --   17.28  77.00-120.00   52
  3  \w    -90.00   7.00   1.00    7.67    --  -19.16 -37.00-120.00   97
  4  \w    -45.00  49.00   1.00    7.67    --  -19.16  37.00  60.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0101983000
_diffrn_orient_matrix_UB_12      0.0349427000
_diffrn_orient_matrix_UB_13      0.0291801000
_diffrn_orient_matrix_UB_21      -0.0209067000
_diffrn_orient_matrix_UB_22      0.0463516000
_diffrn_orient_matrix_UB_23      -0.0208919000
_diffrn_orient_matrix_UB_31      -0.0684755000
_diffrn_orient_matrix_UB_32      -0.0047179000
_diffrn_orient_matrix_UB_33      0.0072395000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13899
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.042
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         9069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0299P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6580
_reflns_number_total             9069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01535k2.cif
_cod_data_source_block           Compound_I
_cod_depositor_comments
'Adding full bibliography for 7704502--7704504.cif.'
_cod_database_code               7704504
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C52 H38 N12 O8 S2 Zn'
_reflns_odcompleteness_completeness 99.08
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N5(H5), N9(H9), N10(H10), C2(H2), C3(H3), C4(H4A), C5(H5A), C9(H9A),
 C10(H10A), C11(H11), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21),
 C22(H22), C23(H23), C24(H24), C28(H28), C29(H29), C30(H30), C34(H34), C35(H35),
  C36(H36), C37(H37), C41(H41), C42(H42), C43(H43), C44(H44), C48(H48),
 C49(H49), C50(H50), C51(H51)
;
_shelx_res_checksum              14826
_olex2_date_sample_data_collection 2020-04-09
_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 1.100
_oxdiff_exptl_absorpt_empirical_full_min 0.870