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_7227749
_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 Br2 Hg N2 S2'
_chemical_formula_sum            'C10 H8 Br2 Hg N2 S2'
_chemical_formula_weight         580.69
_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     dual
_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
;
2016-10-21 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.401(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3831(12)
_cell_length_b                   10.0721(8)
_cell_length_c                   11.1876(11)
_cell_measurement_reflns_used    3421
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.6
_cell_volume                     1508.0(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
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'HPAD Dectris PILATUS 200K'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details
;
scan:
    Number of images: 227
               Slice: -24.5000 - 89.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 72.0000
                 Phi: -180.0000
                 XTD: 30.0000
              2theta: -1.0000
scan:
    Number of images: 149
               Slice: -54.0000 - 20.5000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -56.0000
                 Phi: -144.0000
                 XTD: 30.0000
              2theta: -1.0000
scan:
    Number of images: 116
               Slice: -9.0000 - 49.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 24.0000
                 Phi: -108.0000
                 XTD: 30.0000
              2theta: -1.0000
;
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
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_diffrn_measurement_device_type
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Rigaku XtaLabPro
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_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
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_diffrn_orient_matrix_UB_12      -0.071236
_diffrn_orient_matrix_UB_13      -0.023038
_diffrn_orient_matrix_UB_21      -0.002583
_diffrn_orient_matrix_UB_22      -0.030603
_diffrn_orient_matrix_UB_23      0.094401
_diffrn_orient_matrix_UB_31      -0.089440
_diffrn_orient_matrix_UB_32      -0.001849
_diffrn_orient_matrix_UB_33      -0.003047
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7022
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.787
_diffrn_reflns_theta_min         4.046
_diffrn_source                   'Rigaku mm003'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Enhanced (Mo) X-ray microSource'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    15.762
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.558
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1056
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.310
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0512P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1631
_reflns_number_total             1894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00033b2.cif
_cod_data_source_block           hg-br2_mo
_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               7227749
_reflns_odcompleteness_completeness 96.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8198(17) 0.1802(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C3(H3)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 12.783
_oxdiff_exptl_absorpt_empirical_full_min 0.329