<i>N</i>,<i>N</i>'-Dimethylcryptand[2.2.2] diiodide
Korber, N.; Jansen, M.; Acta Crystallographica Section C 49 (1993) 1220–1222; doi:10.1107/S0108270192012824

data_2001648
_publ_contact_author
;
Prof. Dr. Martin Jansen
Institut f. Anorg. Chemie Universit\"at Bonn
Gerhard-Domagk-Str. 1
W-5300 Bonn 1
Germany
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_publ_section_title
;
 <i>N</i>,<i>N</i>'-Dimethylcryptand[2.2.2] diiodide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1220
_journal_page_last               1222
_journal_paper_doi               10.1107/S0108270192012824
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '(C20 H42 N2 O6 2+), 2(I -)'
_chemical_formula_sum            'C20 H42 I2 N2 O6'
_chemical_formula_weight         660.36
_chemical_name_systematic
;
1,10-Dimethyl-4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane
diiodide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELX
_cell_angle_alpha                90.00
_cell_angle_beta                 96.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.953(5)
_cell_length_b                   8.961(3)
_cell_length_c                   13.588(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.0(5)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     2658.1(12)
_computing_cell_refinement       'CELDIM (CAD-4 software)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL92 (Sheldrick, 1992)'
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      295.0(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'Variable scan speed \w/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4798
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.400
_exptl_absorpt_correction_T_max  0.3973
_exptl_absorpt_correction_T_min  0.9114
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.873
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.144
_refine_ls_goodness_of_fit_obs   1.165
_refine_ls_hydrogen_treatment
;
H atoms riding on their C atoms with a
common isotropic displacement parameter
for both CH~2~ and CH~3~ groups
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_restrained_S_obs      1.165
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_obs          0.0298
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/{\s^2^[Fo^2^+(0.0415P)^2^]+2.0246P} where P=(Fo^2^+2F~c~ ^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0789
_refine_ls_wR_factor_obs         0.0772
_reflns_number_observed          2178
_reflns_number_total             2348
_reflns_observed_criterion       >4\s(F)
_cod_data_source_file            sh1028.cif
_cod_data_source_block           222me2i2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/{\s^2^[Fo^2^+(0.0415P)^2^]+2.0246P} where P=(Fo^2^+2F~c~ ^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/{\s^2^[Fo^2^+(0.0415P)^2^]+2.0246P} where P=(Fo^2^+2F~c~ ^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2001648