Non-hydroxylic clathrate hosts of [4 + 2]π cycloadducts of phencyclone and N-arylmaleimides: recognition of aromatic guests
Yoshitake, Yasuyuki; Misaka, Junichi; Setoguchi, Koji; Abe, Masaki; Kawaji, Tomohiro; Eto, Masashi; Harano, Kazunobu; Journal of the Chemical Society, Perkin Transactions 2  (2002) 1611–1619; doi:10.1039/b201915a

data_7204376
_publ_section_title
;
 Non-hydroxylic clathrate hosts of [4 + 2]\p cycloadducts of
 phencyclone and N-arylmaleimides: recognition of aromatic guests
;
_journal_coden_ASTM              JCSPGI
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1611
_journal_page_last               1619
_journal_paper_doi               10.1039/b201915a
_journal_year                    2002
_chemical_formula_sum            'C47 H35 N O4'
_chemical_formula_weight         677.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Tue May 14 10:26:11 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 91.144(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.843(3)
_cell_length_b                   13.916(2)
_cell_length_c                   23.573(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      18.5
_cell_volume                     3556.2(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SAPI91
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            8937
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.20
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_number_parameters     577
_refine_ls_number_reflns         6795
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.0033
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00230|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                4589
_reflns_number_total             8153
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b201915a.txt
_cod_data_source_block           DA_PC_Nap_Butanone
_cod_original_cell_volume        3556(1)
_cod_original_formula_sum        'C47 H35 N O4 '
_cod_database_code               7204376