2-Acetylpyridinium 4<i>N</i>-Phenylthiosemicarbazone Chloride 1.25-Hydrate
Kovala-Demertzi, D.; Varagi, V.; Demertzis, M. A.; Raptopoulou, C. P.; Terzis, A.; Acta Crystallographica Section C 52 (1996) 2027–2029; doi:10.1107/S010827019600176X

data_2005218
_publ_section_title
;
 2-Acetylpyridinium 4<i>N</i>-Phenylthiosemicarbazone Chloride
 1.25-Hydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2027
_journal_page_last               2029
_journal_paper_doi               10.1107/S010827019600176X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C14 H15 Cl N4 S , 1.25H2 O'
_chemical_formula_sum            'C14 H17.5 Cl N4 O1.25 S'
_chemical_formula_weight         329.33
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   32.41(1)
_cell_length_b                   32.41(1)
_cell_length_c                   6.056(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      5.5
_cell_volume                     6361(4)
_diffrn_measurement_device       'Nicolet P2~1~'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3217
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'brownish yellow'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      1.35
_exptl_crystal_density_method    'flotation in CHCl~3~/petroleum ether solution'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.35
_refine_ls_hydrogen_treatment
; All H atoms except those on water molecules were located from \DF
synthesis and refined with isotropic displacement parameters
;
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2648
_refine_ls_R_factor_obs          0.0351
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0350
_reflns_number_observed          2021
_reflns_number_total             2805
_reflns_observed_criterion       F~o~>6.0(F~o~)
_cod_data_source_file            bm1047.cif
_cod_data_source_block           bm1047a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-19

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' unit' changed to 'unit'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6361.80(10)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2005218