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_2006744
_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          'C30 H36 N2 O2, C6 H14 N 1+, C3 H7 N O, Cl 1-'
_chemical_formula_moiety         'C30 H36 N2 O2, C6 H14 N 1+, C3 H7 N O, Cl 1-'
_chemical_formula_sum            'C39 H57 Cl N4 O3'
_chemical_formula_weight         665.357
_chemical_name_systematic
; 11S,12S-trans-N,N'-dicyclohexyl-9,10-dihydro-9,10-ethanoanthracene-
  11,12-dicarboxamide.cyclohexylamine.dimethylformamide.
  hydrogen chloride (1:1:1:1)
;
_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                   14.3410(10)
_cell_length_b                   15.2060(10)
_cell_length_c                   17.716(2)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    213
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      10.3
_cell_volume                     3863.3(6)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_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      213
_diffrn_measurement_device_type  'SIEMENS/ STOE AED2 4-circle diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    .125
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6220
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  90
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    .14
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         .558
_refine_diff_density_min         -.360
_refine_ls_abs_structure_Rogers  .4(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.690
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    25
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2420
_refine_ls_R_factor_all          0.167
_refine_ls_R_factor_gt           0.084
_refine_ls_shift/esd_max         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w = 1/[\s^2^(F)+0.0019F^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.108
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                2420
_reflns_number_total             6220
_reflns_threshold_expression     'I > 1.5\s(I)'
_cod_data_source_file            ab1479.cif
_cod_data_source_block           Ia
_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_formula_sum        'C39 H57 Cl1 N4 O3'
_cod_database_code               2006744