A cylindrical macrocycle with two caesium cations sandwiched between two diaza-18-crown-6 macrocycles
Plenio, Herbert; Hermann, Jorg; Acta Crystallographica Section C 55 (1999) 62–64; doi:10.1107/S0108270198011755

data_2008091
_publ_section_title
;
 A cylindrical macrocycle with two caesium cations sandwiched between
 two diaza-18-crown-6 macrocycles
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              62
_journal_page_last               64
_journal_paper_doi               10.1107/S0108270198011755
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cs2 (C2 F6 O6 S2)2 (C40 H62 F2 N4 O8)]'
_chemical_formula_moiety         '[Cs2 (C40 H62 F2 N4 O8)(C2 F6 O6 S2)2]'
_chemical_formula_sum            'C42 H62 Cs2 F8 N4 O14 S2'
_chemical_formula_weight         1328.90
_chemical_name_common            (FN2O4)2
_chemical_name_systematic
;
 35,44-difluoro-6,9,23,26,38,41,47,50-octaoxa-3,12,20,29-tetraaza-
pentacyclo[29.8(3,12)8(20,29)3(1,31)1(1,31)1(14,18)]dopentaconta
-14,16,18(44),31,33,1(35)-hexene
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.331(4)
_cell_length_b                   12.203(2)
_cell_length_c                   20.881(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.3
_cell_measurement_theta_min      2.3
_cell_volume                     5431.1(17)
_computing_cell_refinement       TURBOMOLE
_computing_data_collection       'TURBOMOLE (Enraf-Nonius, 199X)'
_computing_data_reduction        'CADFOR, CADSEX (Keller, 1993)'
_computing_molecular_graphics    'Schakal-93 (Keller, 1995))'
_computing_publication_material  'CIFTAB (Sheldrick, 199X)'
_computing_structure_refinement  SHELX97
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.474
_diffrn_measured_fraction_theta_max 0.474
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5459
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.509
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   'psi-scans, empirical (North et  al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubes
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.596
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0582P)^2^+9.4283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                4121
_reflns_number_total             5312
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1299.cif
_cod_data_source_block           jh8
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0582P)^2^+9.4283P] where P=(Fo^2^+2Fc^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^)+(0.0582P)^2^+9.4283P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008091