Chirality induction in a dibenzo-30-crown-10 congener promoted by an ion-pair coordinated self-assembly
Tozawa, Tomokazu; Tachikawa, Tatsuya; Tokita, Sumio; Kubo, Yuji; New Journal of Chemistry 27 (2003) 221–; doi:10.1039/b209033c

data_7050459
_publ_section_title
;
 Chirality induction in a dibenzo-30-crown-10 congener promoted by an
 ion-pair coordinated self-assembly
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              221
_journal_paper_doi               10.1039/b209033c
_journal_volume                  27
_journal_year                    2003
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C47 H64 I K N6 O9 S2 '
_chemical_formula_sum            'C47 H64 I K N6 O9 S2'
_chemical_formula_weight         1087.18
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                112.21(2)
_cell_angle_beta                 95.65(2)
_cell_angle_gamma                83.440(10)
_cell_formula_units_Z            2
_cell_length_a                   13.117(2)
_cell_length_b                   16.848(3)
_cell_length_c                   13.008(6)
_cell_measurement_reflns_used    22
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2639.2(14)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maxus(Mackay et al., 1999)'
_computing_structure_refinement  'maxus(Mackay et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       '\q \w scans'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.05038
_diffrn_orient_matrix_UB_12      0.04449
_diffrn_orient_matrix_UB_13      -0.01418
_diffrn_orient_matrix_UB_21      0.05589
_diffrn_orient_matrix_UB_22      0.03957
_diffrn_orient_matrix_UB_23      0.01671
_diffrn_orient_matrix_UB_31      0.01575
_diffrn_orient_matrix_UB_32      -0.02436
_diffrn_orient_matrix_UB_33      -0.08025
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12515
_diffrn_reflns_theta_max         27.51
_exptl_absorpt_coefficient_mu    0.82
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.36817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.51
_refine_diff_density_min         0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.513
_refine_ls_goodness_of_fit_gt    2.311
_refine_ls_goodness_of_fit_ref   2.311
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         4839
_refine_ls_R_factor_all          0.204
_refine_ls_R_factor_gt           0.076
_refine_ls_shift/su_max          0.938
_refine_ls_shift/su_mean         0.119
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     ' w = 1 / ( s^2^(Fo^2^) + 0.03000 * Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.095
_refine_ls_wR_factor_gt          0.053
_refine_ls_wR_factor_ref         0.030
_reflns_d_resolution_high        0.62
_reflns_d_resolution_low         2.55
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              17
_reflns_limit_l_min              -2
_reflns_number_gt                4839
_reflns_number_total             12063
_reflns_threshold_expression     'I> 2.00 sigma(I)'
_cod_data_source_file            b209033c.txt
_cod_data_source_block           compound
_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:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
66 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom, diff' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2639.0(10)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'C47 H64 I K N6 O9 S2 '
_cod_database_code               7050459