A Kamikaze Approach for Capturing Hg(2+) Ions through the Formation of a One-Dimensional Metal-Organometallic Polymer.
Rahaman, Sk Atiur; Roy, Biswajit; Mandal, Soumik; Bandyopadhyay, Subhajit; Inorganic chemistry 55 (2016) 1069–1075; doi:10.1021/acs.inorgchem.5b02104

data_4344684
_publ_section_title
;
 A Kamikaze Approach for Capturing Hg(2+) Ions through the Formation of a
 One-Dimensional Metal-Organometallic Polymer.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1069
_journal_page_last               1075
_journal_paper_doi               10.1021/acs.inorgchem.5b02104
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C19 H19 Hg2 N3 O6 S'
_chemical_formula_sum            'C19 H19 Hg2 N3 O6 S'
_chemical_formula_weight         818.61
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-07
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                89.357(7)
_cell_angle_beta                 76.775(7)
_cell_angle_gamma                85.281(7)
_cell_formula_units_Z            2
_cell_length_a                   8.5385(7)
_cell_length_b                   9.5227(8)
_cell_length_c                   14.8960(12)
_cell_measurement_reflns_used    2431
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      27.7410
_cell_measurement_theta_min      2.5320
_cell_volume                     1175.03(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9950
_diffrn_measured_fraction_theta_max 0.9950
_diffrn_measurement_details
;
  1 omega   39.00  109.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.1324   77.0000   90.0000 70

  2 omega   35.00  121.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.1324  178.0000  150.0000 86

  3 omega   65.00  101.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.1324   57.0000 -120.0000 36

  4 omega   37.00  117.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.1324  178.0000 -120.0000 80

  5 omega  -15.00   83.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.1324   77.0000  -30.0000 98

  6 omega  -53.00   40.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       28.1324  -77.0000 -150.0000 93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0145162000
_diffrn_orient_matrix_UB_12      -0.0183426000
_diffrn_orient_matrix_UB_13      -0.0473770000
_diffrn_orient_matrix_UB_21      -0.0556155000
_diffrn_orient_matrix_UB_22      0.0564551000
_diffrn_orient_matrix_UB_23      -0.0067247000
_diffrn_orient_matrix_UB_31      0.0634603000
_diffrn_orient_matrix_UB_32      0.0454152000
_diffrn_orient_matrix_UB_33      -0.0101455000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7956
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    13.161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.555
_refine_diff_density_min         -3.464
_refine_diff_density_rms         0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+43.2731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.2015
_reflns_number_gt                2891
_reflns_number_total             4129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02104_si_002.cif
_cod_data_source_block           1a
_cod_database_code               4344684
_chemical_oxdiff_formula         C19H19Hg2N3O6S1
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32