Pyridine-2-carbaldehyde Thiosemicarbazone Hydrochloride Monohydrate, 2C~7~H~9~N~4~S^+^.2Cl^{-^}.2H~2~O
Urtiaga, M. K.; Arriortua, M. I.; García-Tojal, J.; Rojo, T.; Acta Crystallographica Section C 51 (1995) 2172–2174; doi:10.1107/S0108270195005324

data_2004002
_publ_section_title
;
 Pyridine-2-carbaldehyde Thiosemicarbazone Hydrochloride Monohydrate,
 2C~7~H~9~N~4~S^+^.2Cl^{-^}.2H~2~O
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2172
_journal_page_last               2174
_journal_paper_doi               10.1107/S0108270195005324
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C14 H22 Cl2 N8 O2 S2'
_chemical_formula_weight         469.4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 100.81(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.036(1)
_cell_length_b                   19.834(1)
_cell_length_c                   12.160(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13
_cell_measurement_theta_min      6
_cell_volume                     2140.6(3)
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            6676
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_meas      1.459(3)
_exptl_crystal_density_method    'flotation in CHCl~3~/CHBr~3~'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2862
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = 1/[\s^2^(F~o~^2^) + (0.100P)^2^] where P =
(F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.1631
_reflns_number_observed          2862
_reflns_number_total             6237
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hr1053.cif
_cod_data_source_block           hr1053a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-23
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004002