1,3:16,18-Bis(xylyl)-30-crown-8
Ellis, Dianne D.; Spek, Anthony L.; Acta Crystallographica Section C 56 (2000) 596–597; doi:10.1107/S010827010000250X

data_2010907
_publ_section_title
;
 1,3:16,18-Bis(xylyl)-30-crown-8
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              596
_journal_page_last               597
_journal_paper_doi               10.1107/S010827010000250X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C28 H40 O8'
_chemical_formula_sum            'C28 H40 O8'
_chemical_formula_weight         504.60
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                   16.9096(17)
_cell_length_b                   18.351(2)
_cell_length_c                   8.350(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.9
_cell_measurement_theta_min      14.0
_cell_volume                     2591.1(7)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD4-Version 5 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD-4F'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'MoK\a (Zr-filtered)'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0283
_diffrn_reflns_av_sigmaI/netI    .0340
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5946
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          .58
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .42
_refine_diff_density_max         .562
_refine_diff_density_min         -.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          .0584
_refine_ls_R_factor_gt           .0429
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0469P)^2^+1.2483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1093
_reflns_number_gt                2337
_reflns_number_total             2976
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1578.cif
_cod_data_source_block           I
_cod_original_cell_volume        2591.0(8)
_cod_database_code               2010907
_cod_database_fobs_code          2010907