Kalium-2,2-Crypt-triiodid
Tebbe, K.-F.; Kavoosian, A.; Acta Crystallographica Section C 51 (1995) 562–565; doi:10.1107/S010827019401005X

data_2003404
_publ_contact_author
;
    Prof. Dr. K.-F. Tebbe
    Institut f\"ur Anorganische Chemie
    Universit\"at zu K\"oln
    Greinstra\&se 6
    D-50939 K\"oln
    Germany
;
_publ_section_title
;
 Kalium-2,2-Crypt-triiodid
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              562
_journal_page_last               565
_journal_paper_doi               10.1107/S010827019401005X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
erstmalige Darstellung im st\"ochiometrischen Ansatz aus den Komponenten
KI, I~2~, 2.2-Crypt.
;
_chemical_formula_analytical     '(K 1+), (C12 H26 N2 O4), (I3 1-)'
_chemical_formula_moiety         '(K 1+), (C12 H26 N2 O4), (I3 1-)'
_chemical_formula_structural     '(K 1+), (C12 H26 N2 O4), (I3 1-)'
_chemical_formula_sum            'C12 H26 I3 K N2 O4'
_chemical_formula_weight         682.16(1)
_chemical_name_common            Kalium(2.2-Crypt)triiodid
_chemical_name_systematic
;
Kalium-1,4,10,13-Tetraoxa-7,16-diazacyclooctadecan-triiodid
;
_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           SHELXL93
_cell_angle_alpha                90
_cell_angle_beta                 105.60(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.121(2)
_cell_length_b                   8.475(2)
_cell_length_c                   18.357(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.30
_cell_measurement_theta_min      10.63
_cell_volume                     2265.8(7)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius, 1977)'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1977)'
_computing_data_reduction
;
BEGIN, STDPLT, CHORT, PSI, EAC
(SDP-Plus V1.1B, Frenz, 1978)
;
_computing_molecular_graphics    'SCHAKAL88 (Keller, 1988)'
_computing_publication_material
;
ORFFE4 (Busing, Martin, Levy, Brown, Johnson & Thiessen, 1977),
PARST (Nardelli, 1983),
KRISTALL-ST (Tebbe, 1992)
;
_computing_structure_refinement  'SHELXL93  (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86  (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  Graphit
_diffrn_radiation_source         R\"ontgenr\"ohre
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6031
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        -12.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.336
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8473
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            braun
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_description       'schiefes Prisma'
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         .581
_refine_diff_density_min         -.746
_refine_ls_extinction_coef       0.00019(13)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.465
_refine_ls_goodness_of_fit_obs   1.534
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.465
_refine_ls_restrained_S_obs      1.534
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_obs          0.0332
_refine_ls_shift/esd_max         0.0005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^) + 0.0507P)^2^] where'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1032
_refine_ls_wR_factor_obs         0.1003
_reflns_number_observed          1726
_reflns_number_total             1987
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            se1068.cif
_cod_data_source_block           struct1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F~o~^2^) +
0.0507P)^2^] where' 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~o~^2^) + 0.0507P)^2^] where'.

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               2003404