1-{5-[2-(Trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}guanidinium chloride
Janes, Robert W.; Acta Crystallographica Section C 56 (2000) 508–509; doi:10.1107/S0108270100001669

data_2010836
_publ_section_title
;
 1-{5-[2-(Trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl}guanidinium
 chloride
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              508
_journal_page_last               509
_journal_paper_doi               10.1107/S0108270100001669
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C10 H9 F3 N5 S +, Cl -'
_chemical_formula_sum            'C10 H9 Cl F3 N5 S'
_chemical_formula_weight         323.73
_chemical_name_systematic
;
2-guanidinium-5-[2-(fluoromethyl)phenyl]-1,3,4-thiadiazole chloride
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.0864(8)
_cell_length_b                   7.315(3)
_cell_length_c                   35.812(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      4.9
_cell_volume                     1332.5(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'CAD77, CADRAL (Korber, 1999) and  CADSHEL (Cooper, 1999)'
_computing_molecular_graphics
;
SNOOPI (Davies, 1983)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full .919
_diffrn_measured_fraction_theta_max .919
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0496
_diffrn_reflns_av_sigmaI/netI    .0428
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4900
_diffrn_reflns_theta_full        70.02
_diffrn_reflns_theta_max         70.02
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.345
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .15
_refine_diff_density_max         .473
_refine_diff_density_min         -.325
_refine_ls_extinction_coef       .0030(6)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          .0658
_refine_ls_R_factor_gt           .0508
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1023P)^2^+0.0307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1491
_reflns_number_gt                1956
_reflns_number_total             2519
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1100.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1023P)^2^+0.0307P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.1023P)^2^+0.0307P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1332.4(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010836
_cod_database_fobs_code          2010836