2,11,18,21,24-Pentaoxatetracyclo[23.4.0.0^4,9^.0^12,17^]nonaicosa-1(25),4(9),5,7,12(17),13,15,26,28-nonaene
Sim, Wonbo; Lee, Jai Young; Kim, Jong Seung; Kim, Moon-Jib; Kim, Jin-Gyu; Suh, Il-Hwan; Acta Crystallographica Section E 57 (2001) o416–o418; doi:10.1107/S1600536801005505

data_2200343
_publ_section_title
2,11,18,21,24-Pentaoxatetracyclo[23.4.0.0^4,9^.0^12,17^]nonaicosa-1(25),4(9),5,7,12(17),13,15,26,28-nonaene
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o416
_journal_page_last               o418
_journal_paper_doi               10.1107/S1600536801005505
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C24 H24 O5'
_chemical_formula_moiety         'C24 H24 O5'
_chemical_formula_sum            'C24 H24 O5'
_chemical_formula_weight         392.43
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.585(4)
_cell_length_b                   11.675(3)
_cell_length_c                   8.092(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.06
_cell_measurement_theta_min      11.37
_cell_volume                     2039.2(8)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .871
_diffrn_measured_fraction_theta_max .871
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .011
_diffrn_reflns_av_sigmaI/netI    .070
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1650
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          .37
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .11
_refine_diff_density_min         -.14
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_coef       .0098(9)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1597
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .981
_refine_ls_R_factor_all          .142
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0360P)^2^+0.0439P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .107
_reflns_number_gt                708
_reflns_number_total             1597
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6010.cif
_cod_data_source_block           kim149
_cod_original_cell_volume        2039.3(8)
_cod_database_code               2200343