Unraveling the dual character of sulfur atoms in a series of Hg(ii) coordination polymers containing bis(4-pyridyl)disulfide
Azhdari Tehrani, Alireza; Ghasempour, Hosein; Morsali, Ali; Bauzá, Antonio; Frontera, Antonio; Retailleau, Pascal; CrystEngComm 19 (2017) 1974–; doi:10.1039/C7CE00033B

data_7227751
_publ_section_title
;
 Unraveling the dual character of sulfur atoms in a series of Hg(ii)
 coordination polymers containing bis(4-pyridyl)disulfide
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              1974
_journal_paper_doi               10.1039/C7CE00033B
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C10 H8 Hg I2 N2 S2'
_chemical_formula_sum            'C10 H8 Hg I2 N2 S2'
_chemical_formula_weight         674.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-10-20
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.31 svn.r3340 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-02-15 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.445(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9527(11)
_cell_length_b                   10.2881(8)
_cell_length_c                   10.9667(9)
_cell_measurement_reflns_used    337
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.6
_cell_volume                     1569.5(2)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'HPAD Dectris Pilatus 200K'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
scan:
    Number of images: 322
               Slice: -95.0000 - 66.0000
         Image width: 0.5000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -24.0000
                 Phi: 108.0000
                 XTD: 35.0000
              2theta: -5.0000
scan:
    Number of images: 251
               Slice: -95.0000 - 30.5000
         Image width: 0.5000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: 108.0000
                 XTD: 35.0000
              2theta: -5.0000
scan:
    Number of images: 149
               Slice: -43.0000 - 31.5000
         Image width: 0.5000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 56.0000
                 Phi: -36.0000
                 XTD: 35.0000
              2theta: -5.0000
scan:
    Number of images: 124
               Slice: -95.0000 - -33.0000
         Image width: 0.5000
            Exp time: 8.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -24.0000
                 Phi: 72.0000
                 XTD: 35.0000
              2theta: -5.0000
;
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku XtalabPro mm003
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.003791
_diffrn_orient_matrix_UB_12      0.067740
_diffrn_orient_matrix_UB_13      -0.023310
_diffrn_orient_matrix_UB_21      -0.025113
_diffrn_orient_matrix_UB_22      0.029232
_diffrn_orient_matrix_UB_23      0.089033
_diffrn_orient_matrix_UB_31      0.087423
_diffrn_orient_matrix_UB_32      0.018690
_diffrn_orient_matrix_UB_33      0.018523
_diffrn_radiation_monochromator  'Confocal mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10991
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         3.961
_diffrn_source                   'Rigaku microsource mm003'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    13.987
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB, Higashi 1998'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.855
_exptl_crystal_description       needle
_exptl_crystal_F_000             1200
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         1802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0177
_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^)+(0.0213P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1688
_reflns_number_total             1810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00033b2.cif
_cod_data_source_block           HgI2
_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 7227749--7227751.cif.
;
_cod_database_code               7227751
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'