6,7-Bis(bromomethyl)-2,11,18,21,24-pentaoxatetracyclo[23.4.0.0^4,9^.0^12,17^]nonacosa-1(25),4(9),5,7,12(17),13,15,26,28-nonaene
Sim, Wonbo; Lee, Jai Young; Kim, Jong Seung; Kim, Jin-Gyu; Suh, Il-Hwan; Acta Crystallographica Section C 57 (2001) 293–294; doi:10.1107/S0108270100018473

data_2011783
_publ_section_title
6,7-Bis(bromomethyl)-2,11,18,21,24-pentaoxatetracyclo[23.4.0.0^4,9^.0^12,17^]nonacosa-1(25),4(9),5,7,12(17),13,15,26,28-nonaene
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              293
_journal_page_last               294
_journal_paper_doi               10.1107/S0108270100018473
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C26 H26 Br2 O5'
_chemical_formula_sum            'C26 H26 Br2 O5'
_chemical_formula_weight         578.29
_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'
_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                   8.141(2)
_cell_length_b                   13.7976(16)
_cell_length_c                   21.852(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.75
_cell_measurement_theta_min      11.37
_cell_volume                     2454.6(7)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled \w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0127
_diffrn_reflns_av_sigmaI/netI    .1169
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2564
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.38
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.337
_exptl_absorpt_correction_T_max  .644
_exptl_absorpt_correction_T_min  .247
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          .528
_exptl_crystal_size_mid          .363
_exptl_crystal_size_min          .132
_refine_diff_density_max         .581
_refine_diff_density_min         -.417
_refine_ls_abs_structure_details 'Flack  (1983)'
_refine_ls_abs_structure_Flack   .33(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         2516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          .1832
_refine_ls_R_factor_gt           .0641
_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^)+(0.0403P)^2^+1.4141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1232
_reflns_number_gt                1137
_reflns_number_total             2516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bj1007.cif
_cod_data_source_block           I
_cod_database_code               2011783
_cod_database_fobs_code          2011783