Ammonium [(1<i>S</i>)-(<i>endo</i>,<i>anti</i>)]-({-})-3-bromocamphor-8-sulfonate
Abbasi, Muhammad Athar; Aziz-ur-Rehman; Akkurt, Mehmet; Jahangir, Muhammad; Ng, Seik Weng; Khan, Islam Ullah; Acta Crystallographica Section E 66 (2010) o1707–o1708; doi:10.1107/S1600536810022804

data_2226478
_publ_section_title
;
 Ammonium
 [(1<i>S</i>)-(<i>endo</i>,<i>anti</i>)]-({-})-3-bromocamphor-8-sulfonate
;
_journal_coeditor_code           HB5484
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1707
_journal_page_last               o1708
_journal_paper_doi               10.1107/S1600536810022804
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'N1 H4 +, C10 H14 Br O4 S -'
_chemical_formula_moiety         'H4 N +, C10 H14 Br O4 S -'
_chemical_formula_sum            'C10 H18 Br N O4 S'
_chemical_formula_weight         328.22
_chemical_name_common
;
Ammonium [(1<i>S</i>)-(<i>endo</i>,<i>anti</i>)]-(-)-3-bromocamphor-8-sulfonate
;
_chemical_name_systematic
;
Ammonium [(1<i>S</i>)-(<i>endo</i>,<i>anti</i>)]-(-)-(3-bromo-1,7-
dimethyl-2-oxobicyclo[2.2.1]heptan-7-yl)methanesulfonate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 104.7040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2449(2)
_cell_length_b                   7.00490(10)
_cell_length_c                   13.2428(3)
_cell_measurement_reflns_used    3356
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.91
_cell_volume                     650.06(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999), PARST (Nardelli, 1983) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2775
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    3.325
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(XABS2; Parkin <i>et al.</i>,  1995; quadratic fit to sin(\q)/\l - 18
parameters)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.471
_refine_ls_abs_structure_details 'Flack (1983), 1155 Freidel pairs'
_refine_ls_abs_structure_Flack   -0.021(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2775
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+0.1814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                2586
_reflns_number_total             2775
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5484.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2226478
_cod_database_fobs_code          2226478