Iodine Molecules Included in the Structure of Dibenzo-24-Crown-8, (I2)@(db24c8)
Walbaum, Christine; Pantenburg, Ingo; Meyer, Gerd; Crystals 1 (2011) 215–219; doi:10.3390/cryst1040215

data_1508367
_publ_section_title
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 Iodine Molecules Included in the Structure of Dibenzo-24-Crown-8,
 (I2)@(db24c8)
;
_journal_issue                   4
_journal_name_full               Crystals
_journal_page_first              215
_journal_page_last               219
_journal_paper_doi               10.3390/cryst1040215
_journal_volume                  1
_journal_year                    2011
_chemical_formula_moiety         'C24 H32 O8, I2'
_chemical_formula_sum            'C24 H32 I2 O8'
_chemical_formula_weight         702.30
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.561(15)
_cell_angle_beta                 86.815(17)
_cell_angle_gamma                83.893(17)
_cell_formula_units_Z            1
_cell_length_a                   4.8499(11)
_cell_length_b                   12.037(3)
_cell_length_c                   12.804(2)
_cell_measurement_reflns_used    5536
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      1.76
_cell_volume                     671.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'IPDS II (Stoe & Cie)'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13396
_diffrn_reflns_theta_full        29.66
_diffrn_reflns_theta_max         29.66
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    2.387
_exptl_absorpt_correction_T_max  0.7874
_exptl_absorpt_correction_T_min  0.5359
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The absorption correction (X-RED; Stoe & Cie, 2001)
was performed after optimizing the crystal shape
using X-SHAPE (Stoe & Cie, 1999).
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       collumn
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       'not measured'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                1965
_reflns_number_total             3765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            crystals-01-00215-s001.cif
_cod_data_source_block           cw136
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_cell_volume        671.1(2)
_cod_database_code               1508367