(<i>E</i>)-2-(Thiosemicarbazonomethyl)pyridinium trichloro[(<i>E</i>)-1-(2-pyridylmethylene)thiosemicarbazonato-κ^3^<i>N</i>,<i>N</i>',<i>S</i>]indate(III) ethanol solvate
Fan, Ying-Ju; Wang, Le; Ma, Jian-Ping; Acta Crystallographica Section E 63 (2007) m261–m262; doi:10.1107/S1600536806054079

data_2211979
_publ_section_title
;(<i>E</i>)-2-(Thiosemicarbazonomethyl)pyridinium
 trichloro[(<i>E</i>)-1-(2-pyridylmethylene)thiosemicarbazonato-\k^3^<i>N</i>,<i>N</i>',<i>S</i>]indate(III)
 ethanol solvate
;
_journal_coeditor_code           XU2177
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m261
_journal_page_last               m262
_journal_paper_doi               10.1107/S1600536806054079
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C7 H9 N4 S) [In (C7 H7 N4 S) Cl3], C2 H6 O'
_chemical_formula_moiety         'C7 H9 N4 S +, C7 H7 Cl3 In N4 S -, C2 H6 O'
_chemical_formula_sum            'C16 H22 Cl3 In N8 O S2'
_chemical_formula_weight         627.71
_chemical_name_systematic
;(E)-2-(Thiosemicarbazonomethyl)pyridinium
trichloro[(E)-1-(2-pyridylmethylene)thiosemicarbazonato-\k^3^N,N',S]indium(III)
ethanol
 solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.337(4)
_cell_angle_beta                 84.922(4)
_cell_angle_gamma                84.130(4)
_cell_formula_units_Z            2
_cell_length_a                   7.906(2)
_cell_length_b                   12.437(3)
_cell_length_c                   12.680(4)
_cell_measurement_reflns_used    1650
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.5
_cell_volume                     1211.7(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.067
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6388
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         1.6
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4428
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.048
_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^)+(0.051P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.104
_refine_ls_wR_factor_ref         0.110
_reflns_number_gt                3582
_reflns_number_total             4428
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2177.cif
_cod_data_source_block           I
_cod_original_cell_volume        1211.6(6)
_cod_database_code               2211979
_cod_database_fobs_code          2211979