p-aminobenzenesulfonamide-5-bromopyridine
Threlfall, Terry L.; Coles, Simon J.; Hursthouse, Michael B.; Ward, Suzanna C.; Crystal Structure Report Archive  (1999) 174–; doi:

data_1519229
_publ_section_title
;
 p-aminobenzenesulfonamide-5-bromopyridine
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              174
_journal_year                    1999
_chemical_formula_sum            'C11 H10 Br N3 O2 S'
_chemical_formula_weight         328.19
_chemical_name_common            p-aminobenzenesulfonamido-5-bromopyridine
_chemical_name_systematic
; 
 p-aminobenzenesulfonamido-5-bromopyridine 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                115.74(3)
_cell_angle_beta                 100.11(3)
_cell_angle_gamma                95.54(3)
_cell_formula_units_Z            4
_cell_length_a                   9.933(2)
_cell_length_b                   11.528(2)
_cell_length_c                   12.703(3)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.12
_cell_volume                     1265.2(6)
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics    'Ortep and Platon'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15587
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    3.411
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rods
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         4468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                3325
_reflns_number_total             4468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-174.cif
_cod_data_source_block           99scw115
_cod_depositor_comments
;
Citation :
Threlfall, Terry L and Coles, Simon J. and Hursthouse, Michael B. and 
Ward, Suzanna C (1999) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/174)

More at:
http://ecrystals.chem.soton.ac.uk/174/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        1265.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519229