<i>S</i>-Benzylisothiouronium Chloride
Barker, James; Powell, Harold R.; Acta Crystallographica Section C 54 (1998) 2019–2021; doi:10.1107/S0108270198008166

data_2007886
_publ_section_title
;
 <i>S</i>-Benzylisothiouronium Chloride
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2019
_journal_page_last               2021
_journal_paper_doi               10.1107/S0108270198008166
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         ' C8 H11 N2 S1 1+ , Cl1 1-  '
_chemical_formula_sum            'C8 H11 Cl N2 S'
_chemical_formula_weight         202.70
_chemical_name_systematic
;
phenylethylthioamidinium chloride
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.4130(10)
_cell_length_b                   20.534(2)
_cell_length_c                   11.3600(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      59.8
_cell_measurement_theta_min      59.0
_cell_volume                     1962.5(3)
_computing_cell_refinement       'AFC-7R Processing Software'
_computing_data_collection
' AFC-7R Processing Software (Molecular Structure Corporation, 1993a)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993b)'
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS
;
_computing_structure_refinement
;
CRYSTALS   (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5447
_diffrn_reflns_theta_max         74.85
_diffrn_reflns_theta_min         3.89
_diffrn_standards_decay_%        10.39
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.04
_exptl_absorpt_correction_T_max  0.604
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   'refined from delta-F (Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.44
_refine_ls_extinction_coef       37.(8)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.0859
_refine_ls_hydrogen_treatment
;H atoms placed geometrically after each cycle; isotropic thermal
 displacement
parameters refined in two groups, one for aromatic ring
 hydrogens and one for
aliphatic hydrogens.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1286
_refine_ls_R_factor_obs          0.0419
_refine_ls_shift/esd_max         0.000250
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0502
_reflns_number_observed          1286
_reflns_number_total             2338
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            bm1211.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic ' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1962.41
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        ' C8 H11 Cl1 N2 S1  '
_cod_database_code               2007886