Isolierte I~10~^2{-^}-Ringe, ein neues Strukturelement in der Polyiodid-Chemie
Wieczorrek, Carsten; Acta Crystallographica Section C 56 (2000) 1082–1084; doi:10.1107/S0108270100008817

data_2011333
_publ_section_title
;
 Isolierte I~10~^2{-^}-Ringe, ein neues Strukturelement in der
 Polyiodid-Chemie
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1082
_journal_page_last               1084
_journal_paper_doi               10.1107/S0108270100008817
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cd(C8 H16 O4 )2 ]I10 '
_chemical_formula_moiety         'C16 H32 O8 Cd 2+ , I10 2-'
_chemical_formula_structural     '(C8 H16 O4)2 Cd (I5)2'
_chemical_formula_sum            'C16 H32 Cd I10 O8'
_chemical_formula_weight         1733.82
_chemical_melting_point          416
_chemical_name_common            Bis-(12-Krone-4)-cadmium-bispentaiodid
_chemical_name_systematic
;
 Bis-(1,3,5,7-Tetraoxacyclododecan)-cadmium-bis-pentaiodid
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.9140(10)
_cell_length_b                   21.7580(10)
_cell_length_c                   32.7740(10)
_cell_measurement_reflns_used    22529
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.18
_cell_volume                     7782.7(8)
_computing_cell_refinement
;
 COLLECT
 (Nonius, 1998)
;
_computing_data_collection
;
 COLLECT
 (Nonius, 1998)
;
_computing_data_reduction
;
 DENZO  (Otwinowski & Minor 1998)
;
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 1998)'
_computing_publication_material
;WINGX96 (Farrugia, 1996), PARST95 (Nardelli, 1995), PLATON98 (Spek, 1998),
 CIFEDIT (Wieczorrek, 1999), ORFFE4 (Busing et al., 1977), LEPAGE (Spek, 1988)
 MAXUS (MAC Science Corp. & Nonius, 1998)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  '\k-CCD Nonius'
_diffrn_measurement_method       'Oscillation Mode'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .0619
_diffrn_reflns_av_sigmaI/netI    .0198
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            22529
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    8.526
_exptl_absorpt_correction_T_max  .426
_exptl_absorpt_correction_T_min  .328
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 (SORTAV; Blessing, 1997).
;
_exptl_crystal_colour            'metallic red-black'
_exptl_crystal_density_diffrn    2.959
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyeder
_exptl_crystal_F_000             6160
_exptl_crystal_size_max          .19
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.745
_refine_diff_density_min         -1.269
_refine_ls_extinction_coef       .000191(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.086
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_restrained_S_obs      1.104
_refine_ls_R_factor_all          .0340
_refine_ls_R_factor_gt           .0313
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0643
_refine_ls_wR_factor_ref         .0630
_reflns_number_gt                1728
_reflns_number_total             1853
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1406.cif
_cod_data_source_block           I
_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^)+234P]
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^)+234P] 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      'F d d d'
_cod_database_code               2011333
_cod_database_fobs_code          2011333