#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:01:31 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/02/1550246.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_1550246
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 Br4 Hg2 N8 S4'
_chemical_formula_sum            'C18 H24 Br4 Hg2 N8 S4'
_chemical_formula_weight         1201.47
_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-2016/6
_audit_update_record
;
2018-07-23 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.868(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.7977(16)
_cell_length_b                   12.2950(11)
_cell_length_c                   10.8212(10)
_cell_measurement_reflns_used    3921
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.71
_cell_measurement_theta_min      2.32
_cell_volume                     1918.9(3)
_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_detector_area_resol_mean '\f and \w scans'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  X-ray
_diffrn_measurement_method       'Bruker PHOTON100 CMOS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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            15576
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.323
_exptl_absorpt_coefficient_mu    12.393
_exptl_absorpt_correction_T_max  0.155
_exptl_absorpt_correction_T_min  0.037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_description       Diamond
_exptl_crystal_F_000             1104.0
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.076
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.757
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.757
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0918P)²+8.2803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1545
_reflns_number_total             2065
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8mt00237a4.cif
_cod_data_source_block           '[(L2)2Hg2Br4]'
_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_database_code               1550246
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.070
_shelx_estimated_absorpt_t_max   0.257
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
Hg1 Hg 0.53735(3) 0.500000 0.21925(5) 0.06088(19) Uani 1 2 d S T P
Br1 Br 0.65828(7) 0.500000 0.53230(11) 0.0544(3) Uani 1 2 d S T P
Br2 Br 0.66210(8) 0.500000 0.16323(12) 0.0649(3) Uani 1 2 d S T P
S1 S 0.45443(13) 0.32243(16) 0.1653(2) 0.0590(5) Uani 1 1 d . . .
N1 N 0.6080(4) 0.1940(5) 0.3445(7) 0.0529(14) Uani 1 1 d . . .
N2 N 0.5513(4) 0.2496(5) 0.4623(7) 0.0577(15) Uani 1 1 d . . .
C4 C 0.5392(5) 0.2544(5) 0.3264(8) 0.0488(15) Uani 1 1 d . . .
C5 C 0.500000 0.3157(8) 0.500000 0.059(3) Uani 1 2 d S T P
H5A H 0.542800 0.362105 0.585982 0.070 Uiso 0.5 1 calc R U P
H5B H 0.457200 0.362105 0.414019 0.070 Uiso 0.5 1 calc R U P
C3 C 0.6282(6) 0.1869(6) 0.5625(10) 0.065(2) Uani 1 1 d . . .
H3 H 0.652153 0.171464 0.663392 0.078 Uiso 1 1 calc R U .
C2 C 0.6614(5) 0.1527(7) 0.4865(9) 0.065(2) Uani 1 1 d . . .
H2 H 0.712741 0.108021 0.524959 0.078 Uiso 1 1 calc R U .
C1 C 0.6207(7) 0.1759(8) 0.2236(10) 0.076(2) Uani 1 1 d . . .
H1A H 0.577575 0.121758 0.154054 0.114 Uiso 1 1 calc R U .
H1B H 0.682874 0.151326 0.268257 0.114 Uiso 1 1 calc R U .
H1C H 0.610077 0.242640 0.169656 0.114 Uiso 1 1 calc R U .
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'
Br Br -0.2901 2.4595 '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'
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 121.26(9) . 6_565
S1 Hg1 Br2 114.16(5) . .
S1 Hg1 Br2 114.16(5) 6_565 .
S1 Hg1 Br1 102.47(5) . .
S1 Hg1 Br1 102.47(5) 6_565 .
Br2 Hg1 Br1 97.31(3) . .
C4 S1 Hg1 98.1(2) . .
C4 N1 C2 110.4(6) . .
C4 N1 C1 123.8(6) . .
C2 N1 C1 125.8(6) . .
C4 N2 C3 109.3(6) . .
C4 N2 C5 123.7(6) . .
C3 N2 C5 126.2(6) . .
N1 C4 N2 105.4(6) . .
N1 C4 S1 127.0(5) . .
N2 C4 S1 127.6(5) . .
N2 C5 N2 111.7(8) 2_656 .
N2 C5 H5A 109.3 2_656 .
N2 C5 H5A 109.3 . .
N2 C5 H5B 109.3 2_656 .
N2 C5 H5B 109.3 . .
H5A C5 H5B 107.9 . .
C2 C3 N2 106.6(7) . .
C2 C3 H3 126.7 . .
N2 C3 H3 126.7 . .
C3 C2 N1 108.3(7) . .
C3 C2 H2 125.8 . .
N1 C2 H2 125.8 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 S1 2.5051(19) .
Hg1 S1 2.5051(19) 6_565
Hg1 Br2 2.6219(12) .
Hg1 Br1 2.7503(11) .
S1 C4 1.712(7) .
N1 C4 1.344(8) .
N1 C2 1.346(9) .
N1 C1 1.469(9) .
N2 C4 1.357(8) .
N2 C3 1.380(10) .
N2 C5 1.448(8) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C3 C2 1.330(11) .
C3 H3 0.9300 .
C2 H2 0.9300 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
