#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:01:31 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/02/1550244.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1550244
loop_
_publ_author_name
'Karri, Ramesh'
'Chalana, Ashish'
'Das, Ranajit'
'Rai, Rakesh Kumar'
'Roy, Gouriprasanna'
_publ_section_title
;
 Cytoprotective effects of imidazole-based [S₁] and
 [S₂]-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       'φ and ω 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+20.2638P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.54695(2) 1.0000 0.22505(4) 0.04030(13) Uani 1 2 d S T P A 1
Cl1 Cl 0.66157(14) 1.0000 0.1635(2) 0.0483(5) Uani 1 2 d S T P A 1
S1 S 0.46212(9) 0.82604(11) 0.16472(15) 0.0402(3) Uani 1 1 d . . . A 1
Cl2 Cl 0.65914(14) 1.0000 0.5289(2) 0.0459(5) Uani 1 2 d S T P A 1
S2 S 0.3608(2) 0.5000 0.0596(5) 0.1034(13) Uani 1 2 d S T P B 1
N2 N 0.5526(4) 0.7544(4) 0.4664(6) 0.0478(12) Uani 1 1 d . . . A 1
N1 N 0.6105(3) 0.6936(4) 0.3516(5) 0.0451(11) Uani 1 1 d . . . A 1
C5 C 0.5438(4) 0.7572(4) 0.3313(6) 0.0363(11) Uani 1 1 d . . . A 1
C4 C 0.5000 0.8204(8) 0.5000 0.056(2) Uani 1 2 d S T P A 1
H4A H 0.5420 0.8664 0.5887 0.067 Uiso 0.5 1 calc R U P A 1
H4B H 0.4580 0.8664 0.4113 0.067 Uiso 0.5 1 calc R U P A 1
C2 C 0.6632(5) 0.6528(6) 0.5001(7) 0.0628(19) Uani 1 1 d . . . A 1
H2 H 0.7147 0.6079 0.5438 0.075 Uiso 1 1 calc R U . A 1
C6 C 0.2800(6) 0.6062(7) -0.0228(11) 0.084(2) Uani 1 1 d . . . B 1
H6A H 0.2382 0.5985 0.0049 0.125 Uiso 1 1 calc R U . B 1
H6B H 0.2455 0.6043 -0.1341 0.125 Uiso 1 1 calc R U . B 1
H6C H 0.3121 0.6739 0.0158 0.125 Uiso 1 1 calc R U . B 1
C1 C 0.6230(5) 0.6721(7) 0.2319(8) 0.069(2) Uani 1 1 d . . . A 1
H1A H 0.5728 0.6281 0.1520 0.103 Uiso 1 1 calc R U . A 1
H1B H 0.6807 0.6350 0.2767 0.103 Uiso 1 1 calc R U . A 1
H1C H 0.6238 0.7391 0.1874 0.103 Uiso 1 1 calc R U . A 1
C3 C 0.6264(6) 0.6898(7) 0.5701(8) 0.075(2) Uani 1 1 d . . . A 1
H3 H 0.6472 0.6743 0.6713 0.091 Uiso 1 1 calc R U . A 1
O1A O 0.4177(10) 0.5000 0.2124(18) 0.127(8) Uani 0.625(19) 2 d S T P B 1
O1B O 0.4341(12) 0.5000 0.066(3) 0.077(8) Uani 0.375(19) 2 d S T P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S1 Hg1 S1 119.78(7) . 6_575
S1 Hg1 Cl1 113.72(4) . .
S1 Hg1 Cl1 113.72(4) 6_575 .
S1 Hg1 Cl2 102.83(4) . .
S1 Hg1 Cl2 102.83(4) 6_575 .
Cl1 Hg1 Cl2 100.40(7) . .
C5 S1 Hg1 98.56(19) . .
O1A S2 C6 115.0(6) . 6_565
O1A S2 C6 115.0(6) . .
C6 S2 C6 97.0(6) 6_565 .
C5 N2 C3 108.7(5) . .
C5 N2 C4 124.7(4) . .
C3 N2 C4 126.1(5) . .
C5 N1 C2 109.8(5) . .
C5 N1 C1 123.9(5) . .
C2 N1 C1 126.3(5) . .
N1 C5 N2 106.6(5) . .
N1 C5 S1 126.2(4) . .
N2 C5 S1 127.2(4) . .
N2 C4 N2 111.0(7) 2_656 .
N2 C4 H4A 109.4 2_656 .
N2 C4 H4A 109.4 . .
N2 C4 H4B 109.4 2_656 .
N2 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
C3 C2 N1 106.8(6) . .
C3 C2 H2 126.6 . .
N1 C2 H2 126.6 . .
S2 C6 H6A 109.5 . .
S2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
S2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C2 C3 N2 108.0(6) . .
C2 C3 H3 126.0 . .
N2 C3 H3 126.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 S1 2.4914(14) .
Hg1 S1 2.4914(14) 6_575
Hg1 Cl1 2.502(2) .
Hg1 Cl2 2.6098(19) .
S1 C5 1.714(5) .
S2 O1B 1.277(18) .
S2 O1A 1.312(15) .
S2 C6 1.758(9) 6_565
S2 C6 1.758(9) .
N2 C5 1.355(7) .
N2 C3 1.369(9) .
N2 C4 1.446(7) .
N1 C5 1.338(7) .
N1 C2 1.372(7) .
N1 C1 1.447(8) .
C4 N2 1.446(7) 2_656
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C2 C3 1.339(10) .
C2 H2 0.9300 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C3 H3 0.9300 .
