Polysulfonylamines. CVI. 1,4,7,10,13,16-Hexaoxacyclooctadecane–Dimethyl Sulfoxide–Bis(4-fluorophenylsulfonyl)amine (1/2/2)
Wijaya, Karna; Moers, Oliver; Blaschette, Armand; Jones, Peter G.; Acta Crystallographica Section C 54 (1998) 1707–1710; doi:10.1107/S0108270198007203

data_2007787
_publ_section_title
;
 Polysulfonylamines. CVI.
 1,4,7,10,13,16-Hexaoxacyclooctadecane--Dimethyl
 Sulfoxide--Bis(4-fluorophenylsulfonyl)amine (1/2/2)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1707
_journal_page_last               1710
_journal_paper_doi               10.1107/S0108270198007203
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C12 H24 O6 , 2C2 H6 O S , 2C12 H9 F2 N O4 S2'
_chemical_formula_sum            'C40 H54 F4 N2 O16 S6'
_chemical_formula_weight         1087.21
_chemical_name_systematic
;
 1,4,7,1O,13,16-Hexaoxacyclooctadecane--
 Dimethyl Sulfoxide--bis(4-fluorophenylsulfonyl)amine (1/2/2)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                77.46(3)
_cell_angle_beta                 71.93(3)
_cell_angle_gamma                73.94(3)
_cell_formula_units_Z            1
_cell_length_a                   9.466(3)
_cell_length_b                   9.564(3)
_cell_length_c                   14.842(6)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10.0
_cell_volume                     1214.8(8)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    'XP (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
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_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       0.0152(12)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4055
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.073
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_refine_ls_R_factor_obs          0.031
_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^)+(0.0427P)^2^+0.6534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.084
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          3752
_reflns_number_total             4055
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            bm1256.cif
_cod_data_source_block           krampe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.6534P] 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^)+(0.0427P)^2^+0.6534P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1214.8(7)
_cod_database_code               2007787