Polysulfonylamines. XCII. 1-Aza-4-azoniabicyclo[2.2.2]octane Di(methanesulfonyl)amidate
Henschel, Dagmar; Moers, Oliver; Blaschette, Armand; Jones, Peter G.; Acta Crystallographica Section C 53 (1997) 1877–1879; doi:10.1107/S0108270197011633

data_2006814
_publ_section_title
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 Polysulfonylamines. XCII. 1-Aza-4-azoniabicyclo[2.2.2]octane
 Di(methanesulfonyl)amidate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1877
_journal_page_last               1879
_journal_paper_doi               10.1107/S0108270197011633
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C6 H13 N2 1+, C2 H6 N1 O4 S2 1-'
_chemical_formula_moiety         (C~6~H~13~N~2~^+^)(C~2~H~6~NO~4~S~2~^-^)
_chemical_formula_sum            'C8 H19 N3 O4 S2'
_chemical_formula_weight         285.38
_chemical_name_systematic
;
 1-Aza-4-azoniabicyclo[2.2.2]octane Di(methanesulfonyl)amide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.97(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3498(11)
_cell_length_b                   19.754(3)
_cell_length_c                   11.665(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10.0
_cell_volume                     1229.8(4)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    'XP5 (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'Stoe Stadi-4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2876
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.389
_refine_ls_extinction_coef       0.0073(11)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_obs   1.049
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_obs          .045
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.8982P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.117
_refine_ls_wR_factor_obs         .103
_reflns_number_observed          2129
_reflns_number_total             2795
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1353.cif
_cod_data_source_block           schalt
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.8982P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.8982P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006814