New Hg(II) coordination polymers based on a thioimidazole ligand with good performance to detoxify Hg(II) and reversibly capture iodine.
Bahrani-Pour, Maryam; Beheshti, Azizolla; Sedaghat, Tahereh; Hoveizi, Elham; Naseri, Nadieh; Mayer, Peter; Centore, Roberto; Dalton transactions (Cambridge, England : 2003) 52 (2023) 683–695; doi:10.1039/d2dt03057h

data_7711911
_publ_section_title
;
 New Hg(II) coordination polymers based on a thioimidazole ligand with
 good performance to detoxify Hg(II) and reversibly capture iodine.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              683
_journal_page_last               695
_journal_paper_doi               10.1039/d2dt03057h
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C9 H12 Cl Hg N4 S2, Cl O4'
_chemical_formula_sum            'C9 H12 Cl2 Hg N4 O4 S2'
_chemical_formula_weight         575.84
_chemical_name_common            AB168-2
_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
_audit_block_code                HgClC9H12N4S2_ClO4_zv171_beheshti
_audit_creation_method           'APEX3 v2018.7-2'
_audit_update_record
;
2022-08-05 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                66.129(7)
_cell_angle_beta                 76.319(6)
_cell_angle_gamma                80.674(6)
_cell_formula_units_Z            2
_cell_length_a                   6.4268(12)
_cell_length_b                   11.856(2)
_cell_length_c                   11.961(2)
_cell_measurement_reflns_used    6790
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      26.7272
_cell_measurement_theta_min      3.1431
_cell_volume                     807.5(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3302
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.730
_diffrn_reflns_theta_min         3.143
_diffrn_source                   'rotating anode (TXS)'
_diffrn_source_current           50
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    10.140
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.992
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3302
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+8.9820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2821
_reflns_number_total             3302
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03057h2.cif
_cod_data_source_block           zv171
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7711910--7711912.cif.
;
_cod_database_code               7711911
_shelx_estimated_absorpt_t_min   0.331
_shelx_estimated_absorpt_t_max   0.905
_shelx_res_checksum              1573
_shelx_hkl_checksum              17143