Cytoprotective effects of imidazole-based [S<sub>1</sub>] and [S<sub>2</sub>]-donor ligands against mercury toxicity: a bioinorganic approach.
Karri, Ramesh; Chalana, Ashish; Das, Ranajit; Rai, Rakesh Kumar; Roy, Gouriprasanna; Metallomics : integrated biometal science 11 (2019) 213–225; doi:10.1039/c8mt00237a

data_1550244
_publ_section_title
;
 Cytoprotective effects of imidazole-based [S<sub>1</sub>] and
 [S<sub>2</sub>]-donor ligands against mercury toxicity: a bioinorganic
 approach.
;
_journal_issue                   1
_journal_name_full               'Metallomics : integrated biometal science'
_journal_page_first              213
_journal_page_last               225
_journal_paper_doi               10.1039/c8mt00237a
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         ' C18 H24 Cl4 Hg2 N8 S4, 2(C2 H6 O S)'
_chemical_formula_sum            'C22 H36 Cl4 Hg2 N8 O2 S6'
_chemical_formula_weight         1179.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-23 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.485(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.9245(16)
_cell_length_b                   12.3888(16)
_cell_length_c                   10.6773(10)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.37
_cell_volume                     1906.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.270
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.270
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            36936
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.270
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_min         2.372
_diffrn_source                   X-ray
_exptl_absorpt_coefficient_mu    8.687
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_description       Daimond
_exptl_crystal_F_000             1128.0
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.096
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00183(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.336
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.336
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0275
_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^)+20.2638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0729
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1993
_reflns_number_total             2059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8mt00237a3.cif
_cod_data_source_block           '[(L2)2Hg2Cl4]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

 Adding full bibliography for 1550243--1550249.cif.
;
_cod_original_formula_sum        'C22 H36 Cl4 Hg2 N8 O2 S6 '
_cod_database_code               1550244
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              96147
_shelx_hkl_checksum              5994