2-Amino-6-fluorobenzothiazole
Jai-nhuknan, J.; Karipides, A. G.; Hughes, J. M.; Cantrell, J. S.; Acta Crystallographica Section C 53 (1997) 381–383; doi:10.1107/S0108270196014369

data_2005966
_publ_section_title
;
 2-Amino-6-fluorobenzothiazole
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              381
_journal_page_last               383
_journal_paper_doi               10.1107/S0108270196014369
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C7 H5 F N2 S'
_chemical_formula_moiety         'C7 H5 F N2 S'
_chemical_formula_structural     'C7 H5 F N2 S'
_chemical_formula_sum            'C7 H5 F N2 S'
_chemical_formula_weight         168.19
_chemical_melting_point          184.0(10)
_chemical_name_common            2-amino-6-fluorobenzothiazole
_chemical_name_systematic
;
2-Amino-6-fluorobenzothiazole
;
_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.
_cell_angle_beta                 93.21(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.861(3)
_cell_length_b                   3.980(5)
_cell_length_c                   11.926(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.9
_cell_measurement_theta_min      9.4
_cell_volume                     704.3(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP/PDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'XPMA and ZORTEP (Zsolnai, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1692
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      1.59
_exptl_crystal_density_method    flotation
_exptl_crystal_description       needle
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.93
_refine_ls_goodness_of_fit_obs   0.948
_refine_ls_hydrogen_treatment
'H atoms: C---H calculated and N---H found on the difference Fourier map'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_restrained_S_obs      0.948
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(Fo^2^) + (0.0791P)^2^ + 0.187P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.111
_refine_ls_wR_factor_obs         0.1053
_reflns_number_observed          1454
_reflns_number_total             1692
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1164.cif
_cod_data_source_block           2a6fbt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '183-185' was changed to '184.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        704.2(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005966