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_7042484
_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         'Hg I3, C26 H28 Hg I N2 S3, C H2 Cl2'
_chemical_formula_sum            'C25 H27 Cl2 Hg2 I4 N3 O S3'
_chemical_formula_weight         1461.35
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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                 97.033(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.2853(4)
_cell_length_b                   8.5588(2)
_cell_length_c                   15.9777(2)
_cell_measurement_reflns_used    5889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.07
_cell_measurement_theta_min      5.09
_cell_volume                     3567.47(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      100.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17878
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.588
_diffrn_reflns_theta_min         3.388
_exptl_absorpt_coefficient_mu    45.621
_exptl_absorpt_correction_T_max  0.4621
_exptl_absorpt_correction_T_min  0.243375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.411
_refine_diff_density_min         -2.575
_refine_diff_density_rms         0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         7066
_refine_ls_number_restraints     303
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+20.8530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6366
_reflns_number_total             7066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00569e2.cif
_cod_data_source_block           s4137na
_cod_depositor_comments
'Adding full bibliography for 7042479--7042485.cif.'
_cod_database_code               7042484
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.462
_shelx_estimated_absorpt_t_min   0.066
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C00P, Hg02, I005, S007, S008, S009, N00C, C00O, C010, C00K, C00M, C00Q, C00S,
 C00E, C00F, C00G, C00J, C00L, C00R, C00U, C00X, C00N, C012, C00H, C00I, C00T,
 C00V, C011, C013, C00W, C00Y, N00D, C00Z
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B), C00M(H00C,H00E), C00O(H00F,H00K), C00Q(H00L,H00M), C00S(H00O,
 H00P), C010(H01A,H01B), C16(H16A,H16B)
3.b Aromatic/amide H refined with riding coordinates:
 N00D(H00D), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00N(H00N),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C011(H011), C012(H012),
 C013(H013)
3.c Idealised Me refined as rotating group:
 C00Z(H00Q,H00R,H00S)
;
_shelx_res_checksum              25013
_olex2_submission_special_instructions 'No special instructions were received'