Potassium 4-azidobenzenesulfonate
Biesemeier, Frank; Geiseler, Gertraud; Harms, Klaus; Müller, Ulrich; Acta Crystallographica Section E 70 (2014) m300–; doi:10.1107/S1600536814015669

data_2239771
_publ_section_title
;
 Potassium 4-azidobenzenesulfonate
;
_journal_coeditor_code           HP2068
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m300
_journal_paper_doi               10.1107/S1600536814015669
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'K (C6 H4 N3 O3 S)'
_chemical_formula_moiety         'C6 H4 K N3 O3 S'
_chemical_formula_sum            'C6 H4 K N3 O3 S'
_chemical_formula_weight         237.28
_chemical_name_common            Kalium-4-azido-bezolsulfonat
_chemical_name_systematic
;
Potassium 4-azidobenzenesulfonate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4220(5)
_cell_length_b                   7.9937(7)
_cell_length_c                   19.267(2)
_cell_measurement_reflns_used    10459
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.06
_cell_volume                     835.07(14)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6140
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.096
_diffrn_reflns_theta_min         2.114
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.8414
_exptl_absorpt_correction_T_min  0.7399
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Bruker, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.253
_refine_ls_abs_structure_details
;
Flack x determined using 636 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.004(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+0.2034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0478
_reflns_number_gt                1591
_reflns_number_total             1639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hp2068sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        835.08(15)
_cod_database_code               2239771
_cod_database_fobs_code          2239771
_shelx_estimated_absorpt_t_min   0.647
_shelx_estimated_absorpt_t_max   0.812
_shelx_hkl_checksum              10720