Influence of aromatic sulfonation on the geometry of [2.2]paracyclophane: crystal structures of one sulfonate, one disulfonic anhydride and five disulfonimides
De Ridder, Dirk J. A.; Goubitz, Kees; Fontijn, Margot; Čapková, Pavla; Dova, Eva; Schenk, Henk; Acta Crystallographica Section B 57 (2001) 780–790; doi:10.1107/S0108768101013817

data_2103739
_publ_section_title
;
 Influence of aromatic sulfonation on the geometry of
 [2.2]paracyclophane: crystal structures of one sulfonate, one
 disulfonic anhydride and five disulfonimides
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              780
_journal_page_last               790
_journal_paper_doi               10.1107/S0108768101013817
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C19 H21 N S2 O4'
_chemical_formula_sum            'C19 H21 N O4 S2'
_chemical_formula_weight         391.5
_chemical_name_systematic
N-isopropyl-[2.2]paracyclophane-4,15-disulfonimide
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   12.845(2)
_cell_length_b                   15.0121(7)
_cell_length_c                   18.6430(8)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      41.8
_cell_measurement_theta_min      39.9
_cell_volume                     3594.9(6)
_computing_cell_refinement       'CELCON prog. comparable to xtal_LATCON'
_computing_data_collection       'Enraf-Nonius CAD4 software'
_computing_data_reduction
;
xtal_ADDREF (Davenport & Hall, 1992)_SORTRF_(Hall, Spadaccini &
Stewart, 1992)
;
_computing_molecular_graphics    'xtal_ORTEP (Davenport, Hall & Dreissig, 1992)'
_computing_publication_material
'xtal_BONDLA_(Dreissig, Doherty, Stewart & Hall, 1992)_CIFIO_(Hall, 1992)'
_computing_structure_refinement  'xtal_CRYLSQ (Olthof-Hazekamp, 1992)'
_computing_structure_solution    'xtal_SIMPEL (Schenk & Hall, 1992)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'ENRAF NONIUS CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3679
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         74.71
_diffrn_reflns_theta_min         4.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.904
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .40
_refine_diff_density_max         .726
_refine_diff_density_min         -.893
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       50E2(3)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   .984
_refine_ls_goodness_of_fit_ref   .984
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3190
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          .064
_refine_ls_R_factor_gt           .064
_refine_ls_shift/esd_mean        .011
_refine_ls_shift/su_max          .258
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     1/[6.9+0.0056*\s(Fobs)^2^+0.00004/\s(Fobs)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .069
_refine_ls_wR_factor_ref         .069
_reflns_number_gt                3190
_reflns_number_total             3679
_reflns_threshold_expression     refl_observed_if_I_>_2.5_sigma(I_)
_cod_data_source_file            an0584.cif
_cod_data_source_block           PCF5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3594.8(5)
_cod_original_sg_symbol_Hall     -P_2ac_2ab
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2103739