DNA interactions of non-chelating tinidazole-based coordination compounds and their structural, redox and cytotoxic properties.
Castro-Ramírez, Rodrigo; Ortiz-Pastrana, Naytzé; Caballero, Ana B.; Zimmerman, Matthew T.; Stadelman, Bradley S.; Gaertner, Andrea A. E.; Brumaghim, Julia L.; Korrodi-Gregório, Luís; Pérez-Tomás, Ricardo; Gamez, Patrick; Barba-Behrens, Norah; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7551–7560; doi:10.1039/c8dt00716k

data_7046291
_publ_section_title
;
 DNA interactions of non-chelating tinidazole-based coordination compounds
 and their structural, redox and cytotoxic properties.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7551
_journal_page_last               7560
_journal_paper_doi               10.1039/c8dt00716k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C16 H26 Co N8 O14 S2'
_chemical_formula_sum            'C16 H26 Co N8 O14 S2'
_chemical_formula_weight         677.50
_chemical_name_systematic        compound_3
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-31 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.45(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.903(4)
_cell_length_b                   6.522(2)
_cell_length_c                   21.396(10)
_cell_measurement_reflns_used    2716
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.519
_cell_measurement_theta_min      3.458
_cell_volume                     2676.0(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19417
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.519
_diffrn_reflns_theta_min         3.458
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1396
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.4710
_exptl_crystal_size_mid          0.3528
_exptl_crystal_size_min          0.2950
_exptl_transmission_factor_max   0.835
_exptl_transmission_factor_min   0.426
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0262P)^2^+0.5566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4877
_reflns_number_total             6549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00716k2.cif
_cod_data_source_block           rcr48
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7046290--7046293.cif.
;
_cod_original_cell_volume        2675.9(3)
_cod_database_code               7046291
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              50910