Pyridinium <small>D</small>(+)-10-camphorsulfonate hemihydrate
Fleischer, Holger; Schollmeyer, Dieter; Acta Crystallographica Section E 58 (2002) o209–o210; doi:10.1107/S1600536802001150

data_2201005
_publ_section_title
;
 Pyridinium <small>D</small>(+)-10-camphorsulfonate hemihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o209
_journal_page_last               o210
_journal_paper_doi               10.1107/S1600536802001150
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C5 H6 N 1+, C10 H15 O4 S1 1-, 0.5H2 O'
_chemical_formula_moiety         'C5 H6 N 1+, C10 H15 O4 S1 1-, 0.5H2 O'
_chemical_formula_sum            'C15 H22 N O4.5 S'
_chemical_formula_weight         320.40
_chemical_name_systematic
;
Pyridinium D(+)-10-camphorsulfonate hemihydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.244(8)
_cell_length_b                   6.8638(3)
_cell_length_c                   10.415(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      26
_cell_volume                     1622.9(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CORINC (Dr\"ager & Gattow, 1971)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .023
_diffrn_reflns_av_sigmaI/netI    .030
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3574
_diffrn_reflns_theta_full        73.9
_diffrn_reflns_theta_max         73.9
_diffrn_reflns_theta_min         3.9
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.94
_exptl_absorpt_correction_T_max  .99
_exptl_absorpt_correction_T_min  .90
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(CORINC; Dr\"ager & Gattow, 1971)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             684
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .06
_refine_diff_density_max         .40
_refine_diff_density_min         -.32
_refine_ls_abs_structure_details 'Flack (1983); 1293 Friedel pairs'
_refine_ls_abs_structure_Flack   -.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3092
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          .059
_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0968P)^2^+0.7053P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .140
_refine_ls_wR_factor_ref         .149
_reflns_number_gt                2748
_reflns_number_total             3092
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6085.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C15 H22 N O4.50 S'
_cod_database_code               2201005
_cod_database_fobs_code          2201005