Hydrogen bonding in nitroaniline analogues: a three-dimensional framework in 2-amino-6-nitro-1,3-benzothiazole
Glidewell, Christopher; Low, John N.; McWilliam, Susan A.; Skakle, Janet M. S.; Wardell, James L.; Acta Crystallographica Section C 57 (2001) 1209–1211; doi:10.1107/S0108270101012574

data_2012271
_publ_section_title
;
 Hydrogen bonding in nitroaniline analogues: a three-dimensional
 framework in 2-amino-6-nitro-1,3-benzothiazole
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1209
_journal_page_last               1211
_journal_paper_doi               10.1107/S0108270101012574
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C7 H5 N3 O2 S'
_chemical_formula_moiety         'C7 H5 N3 O2 S'
_chemical_formula_sum            'C7 H5 N3 O2 S'
_chemical_formula_weight         195.20
_chemical_name_systematic
;
2-Amino-6-nitrobenzothiazole
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 93.252(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.7715(2)
_cell_length_b                   15.6399(8)
_cell_length_c                   13.3484(9)
_cell_measurement_reflns_used    1785
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.02
_cell_volume                     786.10(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .061
_diffrn_reflns_av_sigmaI/netI    .0722
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8740
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .376
_exptl_absorpt_correction_T_max  .990
_exptl_absorpt_correction_T_min  .837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             400
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .02
_refine_diff_density_max         .318
_refine_diff_density_min         -.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          .0777
_refine_ls_R_factor_gt           .0451
_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^)+(0.0528P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1081
_reflns_number_gt                1252
_reflns_number_total             1785
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1076.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012271
_cod_database_fobs_code          2012271