Solid Inclusion Compounds of Chiral Roof-Shaped Diamide Hosts
Helmle, Olga Formerly Olga Gallardo.; Csöregh, Ingeborg; Hens, Thomas; Weber, Edwin; Acta Crystallographica Section C 53 (1997) 1892–1895; doi:10.1107/S0108270197011335

data_2006745
_publ_section_title
;
 Solid Inclusion Compounds of Chiral Roof-Shaped Diamide Hosts
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1892
_journal_page_last               1895
_journal_paper_doi               10.1107/S0108270197011335
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C26 H32 O2 N2, 2C2 H6 O S, H2 O'
_chemical_formula_moiety         'C26 H32 O2 N2, 2(C2 H6 O S), H2 O'
_chemical_formula_sum            'C30 H46 N2 O5 S2'
_chemical_formula_weight         578.824
_chemical_name_systematic
; 11S,12S-trans-N,N'-di-t-butyl-9,10-dihydro-9,10-
  ethanoanthracene-11,12-dicarboxamide.
  dimethyl sulfuroxide.hydrogen oxide (1:2:1)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.004(3)
_cell_length_b                   9.966(3)
_cell_length_c                   32.060(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      4.7
_cell_volume                     3196.4(17)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXTL/PC (Sheldrick, 1990)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
'Siemens/ P4/RA Single Crystal diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '18 kW rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .035
_diffrn_reflns_av_sigmaI/netI    .23
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            6520
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .21
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.886
_refine_ls_abs_structure_Rogers  1.0(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .000
_refine_ls_goodness_of_fit_ref   2.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    10
_refine_ls_number_parameters     318
_refine_ls_number_reflns         2692
_refine_ls_R_factor_all          0.163
_refine_ls_R_factor_gt           0.088
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w = 1/[\s^2^(F)+0.00105F^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .153
_refine_ls_wR_factor_ref         0.108
_reflns_number_gt                2692
_reflns_number_total             6195
_reflns_threshold_expression     'I > 3.0\s(I)'
_cod_data_source_file            ab1479.cif
_cod_data_source_block           IIb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

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 
;
_cod_original_cell_volume        3196(2)
_cod_original_formula_sum        ' C30 H46 N2 O5 S2'
_cod_database_code               2006745