Tetrabenzo-24-crown-8 tris(1,2-dichloroethane) solvate
Bryan, Jeffrey C.; Levitskaia, Tatiana G.; Acta Crystallographica Section C 57 (2001) 1457–1459; doi:10.1107/S0108270101014627

data_2012375
_publ_section_title
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 Tetrabenzo-24-crown-8 tris(1,2-dichloroethane) solvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1457
_journal_page_last               1459
_journal_paper_doi               10.1107/S0108270101014627
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C32 H32 O8 , 3C2 H4 Cl2'
_chemical_formula_moiety         'C32 H32 O8 , 3C2 H4 Cl2'
_chemical_formula_sum            'C38 H44 Cl6 O8'
_chemical_formula_weight         841.43
_chemical_name_common
;
tetrabenzo-24-crown-8 tris(1,2-dichloroethane)
;
_chemical_name_systematic
;
2,5,12,15,22,25,32,35-Octaoxopentacyclo[34.4.0.0^6,11^.
0^16,21^.0^26,31^]tetraconta-6,8,10,16,18,20,26,28,30,36,38,40-dodecaene
tris(1,2-dichloroethane) solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.144(10)
_cell_angle_beta                 97.854(10)
_cell_angle_gamma                103.405(11)
_cell_formula_units_Z            4
_cell_length_a                   13.478(2)
_cell_length_b                   14.3841(18)
_cell_length_c                   21.381(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      14.4
_cell_measurement_theta_min      10.0
_cell_volume                     3941.6(9)
_computing_cell_refinement       CAD-4-PC
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1996)'
_computing_data_reduction        'XCAD4 (Harms, 1995)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .049
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25644
_diffrn_reflns_reduction_process 'XCAD4 (Harms, 1995)'
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .486
_exptl_absorpt_correction_T_max  .884
_exptl_absorpt_correction_T_min  .840
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(SHELXTL; Bruker, 1997)'
_exptl_crystal_colour            'colourless '
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'hexagonal rod'
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          .56
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .23
_refine_diff_density_max         .95
_refine_diff_density_min         -.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         18086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          .078
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0501P)^2^+2.861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .107
_refine_ls_wR_factor_ref         .120
_reflns_number_gt                12891
_reflns_number_total             18086
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1347.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2012375
_cod_database_fobs_code          2012375