Crystal structure of 3-({[(thiophen-2-yl)methylidene]hydrazinyl}carbonyl)pyridinium chloride dihydrate
Chandrasekaran, Thangayyah; Suresh, Mani; Josephine Novina, John; Syed Ali Padusha, Mohamed Khan; Vasuki, Gopalsamy; Kasthuri, Balasubramani; Acta Crystallographica Section E 70 (2014) o976–o977; doi:10.1107/S1600536814017565

data_2239883
_publ_section_title
;
 Crystal structure of
 3-({[(thiophen-2-yl)methylidene]hydrazinyl}carbonyl)pyridinium chloride
 dihydrate
;
_journal_coeditor_code           WM5042
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o976
_journal_page_last               o977
_journal_paper_doi               10.1107/S1600536814017565
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C11 H10 N3 O S +, Cl -, 2H2 O'
_chemical_formula_moiety         'C11 H10 N3 O S +, Cl -, 2(H2 O)'
_chemical_formula_sum            'C11 H14 Cl N3 O3 S'
_chemical_formula_weight         303.76
_chemical_name_systematic
;
3-({[(Thiophen-2-yl)methylidene]hydrazinyl}carbonyl)pyridinium chloride
dihydrate
;
_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                67.361(4)
_cell_angle_beta                 78.210(4)
_cell_angle_gamma                77.119(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8781(7)
_cell_length_b                   8.6928(7)
_cell_length_c                   11.0999(10)
_cell_measurement_reflns_used    3509
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.019
_cell_measurement_theta_min      2.572
_cell_volume                     677.97(10)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5444
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.8786
_exptl_absorpt_correction_T_min  0.8604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2004)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3222
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0760P)^2^+0.1235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                2761
_reflns_number_total             3222
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5042sup1.cif
_cod_data_source_block           I
_cod_database_code               2239883
_cod_database_fobs_code          2239883