1-(5-Chloro-6-fluoro-1,3-benzothiazol-2-yl)hydrazine
Fun, Hoong-Kun; Quah, Ching Kheng; Sarojini, B. K.; Mohan, B. J.; Narayana, B.; Acta Crystallographica Section E 68 (2012) o2459–; doi:10.1107/S160053681203156X

data_2235984
_publ_section_title
;
 1-(5-Chloro-6-fluoro-1,3-benzothiazol-2-yl)hydrazine
;
_journal_coeditor_code           SJ5255
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2459
_journal_paper_doi               10.1107/S160053681203156X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C7 H5 Cl F N3 S'
_chemical_formula_moiety         'C7 H5 Cl F N3 S'
_chemical_formula_sum            'C7 H5 Cl F N3 S'
_chemical_formula_weight         217.65
_chemical_name_systematic
;
1-(5-Chloro-6-fluoro-1,3-benzothiazol-2-yl)hydrazine
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.5520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1287(6)
_cell_length_b                   5.6641(3)
_cell_length_c                   13.3419(7)
_cell_measurement_reflns_used    5638
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.63
_cell_measurement_theta_min      3.86
_cell_volume                     797.29(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEXII DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9459
_diffrn_reflns_theta_full        32.66
_diffrn_reflns_theta_max         32.66
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.9084
_exptl_absorpt_correction_T_min  0.8128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.139
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.2960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                2638
_reflns_number_total             2899
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5255.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235984
_cod_database_fobs_code          2235984