2-Amino-4-nitrobenzothiazole
Lokaj, J.; Vrábel, V.; Ilavský, D.; Bartovič, A.; Acta Crystallographica Section C 52 (1996) 1040–1042; doi:10.1107/S0108270195012728

data_2004705
_publ_section_title
;
 2-Amino-4-nitrobenzothiazole
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1040
_journal_page_last               1042
_journal_paper_doi               10.1107/S0108270195012728
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C7 H5 N3 O2 S'
_chemical_formula_weight         195.2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 104.40(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.622(3)
_cell_length_b                   5.459(2)
_cell_length_c                   13.708(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      7
_cell_volume                     769.9(4)
_computing_cell_refinement       'Syntex P2~1~ software'
_computing_data_collection       'Syntex P2~1~ software'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_structure_refinement
'NRC Crystallographic Programs (Ahmed & Singh, 1973)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1985
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.37
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'brownish yellow'
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      1.680(10)
_exptl_crystal_density_method    'flotation in c-hexane/CHBr~3~'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.34
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1263
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1 for |F~o~|<30 and w = 30/|F~o~| for |F~o~|>=30'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          1263
_reflns_number_total             1777
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1034.cif
_cod_data_source_block           cf1034a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w = 1 for |F~o~|<30 and w = 30/|F~o~| for |F~o~|>=30' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1 for |F~o~|<30 and w = 30/|F~o~| for
|F~o~|>=30'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        769.9(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004705