Caesium Iodide Complex of 1,3-Calix[4]-<i>bis</i>-crown-6
Thuéry, P.; Nierlich, M.; Lamare, V.; Dozol, J.-F.; Asfari, Z.; Vicens, J.; Acta Crystallographica Section C 52 (1996) 2729–2731; doi:10.1107/S0108270196006786

data_2005676
_publ_section_title
;
 Caesium Iodide Complex of 1,3-Calix[4]-<i>bis</i>-crown-6
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2729
_journal_page_last               2731
_journal_paper_doi               10.1107/S0108270196006786
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cs2 I2 (C40 H60 O12)] , 2C2 H3 N'
_chemical_formula_moiety         'C48 H60 Cs2 I2 O12, N2 C4 H6'
_chemical_formula_sum            'C52 H66 Cs2 I2 N2 O12'
_chemical_formula_weight         1430.73
_chemical_name_systematic
;[13,16,19,22,25,28,42,45,48,51,54,57-dodecaoxahexacyclo[28.28.1.1^11,40^.-
0^5,58^.0^7,12^.0^29,34^.0^36,41^]hexaconta-1(58),2,4,7,9,11,29,31,33,36,38,40-
dodecaene](diiodo)dicaesium
;
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 97.39(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   18.150(9)
_cell_length_b                   17.990(9)
_cell_length_c                   17.365(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     5623(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         X-ray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2858
_diffrn_reflns_theta_max         20
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.429
_exptl_absorpt_correction_T_max  0.38
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.791
_refine_ls_goodness_of_fit_obs   1.879
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     317
_refine_ls_number_reflns         2281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_obs          0.025
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.040
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          2281
_reflns_number_total             2625
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1233.cif
_cod_data_source_block           TOZ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)]' 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^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5623(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005676