Potassium Dibenzo-18-crown-6 Triiodide
Blake, A. J.; Gould, R. O.; Parsons, S.; Radek, C.; Schröder, M.; Acta Crystallographica Section C 52 (1996) 24–27; doi:10.1107/S0108270195010626

data_2004385
_publ_section_title
;
 Potassium Dibenzo-18-crown-6 Triiodide
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              24
_journal_page_last               27
_journal_paper_doi               10.1107/S0108270195010626
_journal_volume                  52
_journal_year                    1996
_chemical_formula_structural     'C20 H24 K O6 +, I3 -'
_chemical_formula_sum            'C20 H24 I3 K O6'
_chemical_formula_weight         780.19
_chemical_name_common            'Potassium-dibenzo[18]crown-6 triiodide'
_chemical_name_systematic
;
 [(dibenzo[b,k][1,4,7,10,13,16]hexaoxa-cyclooctadeca-2,11-diene)potassium]
 triiodide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.501(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7749(14)
_cell_length_b                   16.821(3)
_cell_length_c                   15.293(2)
_cell_measurement_reflns_used    84
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     2480.0(7)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1990a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1990b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1992)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5958
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.981
_exptl_absorpt_correction_T_max  0.094
_exptl_absorpt_correction_T_min  0.068
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.98
_refine_diff_density_min         -1.91
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_obs          0.0419
_refine_ls_shift/esd_max         -0.16
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.073P)^2^ + 1.47P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1159
_refine_ls_wR_factor_obs         0.1056
_reflns_number_observed          3687
_reflns_number_total             4362
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1143.cif
_cod_data_source_block           kolumb
_cod_depositor_comments
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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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004385
_cod_database_fobs_code          2004385