Crystal structure of 4-sulfamoylanilinium dihydrogen phosphate
Muthuselvi, C.; Mala, N.; Srinivasan, N.; Pandiarajan, S.; Krishnakumar, R. V.; Acta Crystallographica Section E 70 (2014) o997–o998; doi:10.1107/S1600536814017462

data_2239894
_publ_section_title
;
 Crystal structure of 4-sulfamoylanilinium dihydrogen phosphate
;
_journal_coeditor_code           HB7251
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o997
_journal_page_last               o998
_journal_paper_doi               10.1107/S1600536814017462
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C6 H9 N2 O2 S +, H2 O4 P -'
_chemical_formula_moiety         'C6 H9 N2 O2 S +, H2 O4 P -'
_chemical_formula_sum            'C6 H11 N2 O6 P S'
_chemical_formula_weight         270.20
_chemical_name_systematic
;
4-Sulfamoylanilinium dihydrogen phosphate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 101.067(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8041(7)
_cell_length_b                   10.8564(15)
_cell_length_c                   10.3862(15)
_cell_measurement_temperature    294(2)
_cell_volume                     531.62(13)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6033
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         1.876
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       needle
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.220
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1209 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.069(16)
_refine_ls_extinction_coef       0.099(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2013 (Sheldrick, 2013)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2512
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0210
_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^)+(0.0415P)^2^+0.0212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                2502
_reflns_number_total             2512
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7251sup1.cif
_cod_data_source_block           I
_cod_database_code               2239894
_cod_database_fobs_code          2239894
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.954
_shelx_hkl_checksum              18178
_shelx_res_checksum              94597
_shelxl_version_number           .2013