Verfeinerung von Quecksilberdiiodid-(18-Krone-6), Hg(18-krone-6)I~2~
El Essawi, M.; Abd El Khalik, S.; Tebbe, K.-F.; Acta Crystallographica Section C 52 (1996) 818–820; doi:10.1107/S0108270195014697

data_2004763
_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
;
 Verfeinerung von Quecksilberdiiodid-(18-Krone-6), Hg(18-krone-6)I~2~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              818
_journal_page_last               820
_journal_paper_doi               10.1107/S0108270195014697
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Hg I2 (C12 H24 O6)]'
_chemical_formula_moiety         'C12 H24 O6,Hg1 I2'
_chemical_formula_structural     'C12 H24 O6,Hg1 I2'
_chemical_formula_sum            'C12 H24 Hg I2 O6'
_chemical_formula_weight         718.7
_chemical_name_common            Quecksilberdiiodid.(18-Krone-6)
_chemical_name_systematic
;
 1,4,7,10,13,16-Hexaoxacyclooctadecan-Quecksilberdiiodid
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90.44(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.236(2)
_cell_length_b                   11.236(2)
_cell_length_c                   9.283(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.87
_cell_measurement_theta_min      10.62
_cell_volume                     963.3(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
;
SCHAKAL92 (Keller, 1993), ORTEPII (Johnson, 1976), XTAL3.0 (Davenport, Hall &
Dreissig, 1990)
;
_computing_publication_material
'ORFFE4 (Busing et al., 1976), PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/2\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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1702
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        1.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.213
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.8120
_exptl_absorpt_correction_type
'empirisch \"uber \y-Scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            'farblos (stark lichtbrechend)'
_exptl_crystal_density_diffrn    2.478
_exptl_crystal_description       Polyeder
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         .63
_refine_diff_density_min         -.58
_refine_ls_extinction_coef       0.0030(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_hydrogen_treatment    'Geometrisch berechnete H-Lagen'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_obs          0.0175
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0179P)^2^ + 0.4167P] mit P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0394
_refine_ls_wR_factor_obs         0.0388
_reflns_number_observed          819
_reflns_number_total             900
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1095.cif
_cod_data_source_block           Hg18-Krone-6I2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.0179P)^2^ + 0.4167P] mit 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^) + (0.0179P)^2^ +
0.4167P] mit 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      'I 2/m'
_cod_original_formula_sum        'C12 H24 Hg1 I2 O6'
_cod_database_code               2004763