The assembly of "S3N"-ligands decorated with an azo-dye as potential sensors for heavy metal ions.
Rasheed, O. K.; McDouall, J. J. W.; Muryn, C. A.; Raftery, J.; Vitorica-Yrezabal, I J; Quayle, P.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 5229–5239; doi:10.1039/c7dt00569e

data_7042483
_publ_section_title
;
 The assembly of &quot;S3N&quot;-ligands decorated with an azo-dye as
 potential sensors for heavy metal ions.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5229
_journal_page_last               5239
_journal_paper_doi               10.1039/c7dt00569e
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C11 H15 Cl Hg N S3, Cl3 Hg'
_chemical_formula_sum            'C11 H15 Cl4 Hg2 N S3'
_chemical_formula_weight         800.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-03-14 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.3355(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.86244(15)
_cell_length_b                   15.5399(3)
_cell_length_c                   13.2869(2)
_cell_measurement_reflns_used    7915
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.1241
_cell_measurement_theta_min      2.8412
_cell_volume                     1826.79(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details
;
  1 omega   91.10  249.46   1.1997    6.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0000   73.8669  174.2088 132

  2 phi     41.31  331.86   1.2006    6.0000
omega____ theta____ kappa____ phi______ frames
 169.2097  111.0000   73.8669     -     242

  3 phi   -205.79  153.01   1.2000    3.0000
omega____ theta____ kappa____ phi______ frames
  88.2194   30.5000   73.8669     -     299

  4 omega   90.88  246.84   1.1997    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   73.8669  304.2081 130

  5 omega  104.14  234.94   1.2000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   73.8669   39.2088 109

  6 phi    100.42  317.73   1.2006    6.0000
omega____ theta____ kappa____ phi______ frames
 119.2097  111.0000   73.8669     -     181

  7 omega    3.78   74.60   1.2003    3.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5000   73.8669  299.2100 59

  8 phi     80.96  193.82   1.2006    3.0000
omega____ theta____ kappa____ phi______ frames
  -0.6900  -70.0000   73.8669     -     94
;
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9572
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.292
_diffrn_reflns_theta_min         4.382
_exptl_absorpt_coefficient_mu    38.240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.088
_refine_diff_density_min         -1.874
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3542
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0450P)^2^+4.2155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3279
_reflns_number_total             3542
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00569e2.cif
_cod_data_source_block           s4146na
_cod_depositor_comments
'Adding full bibliography for 7042479--7042485.cif.'
_cod_original_cell_volume        1826.80(5)
_cod_database_code               7042483
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.515
_shelx_estimated_absorpt_t_min   0.064
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 C1, C2, C11, C3, C10, C4, N1, C9, S1, Hg1, S3, C5, Cl1, S2, C8, C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C11(H11)
;
_shelx_res_checksum              53858
_olex2_submission_special_instructions 'No special instructions were received'