Tetraethylammonium Dicopper(I) Triiodide and (18-Crown-6)potassium Dicopper(I) Triiodide
Aliya K. Nurtaeva; Gary Hu; Elizabeth M. Holt; Acta Crystallographica Section C 54 (1998) 597–600; doi:10.1107/S0108270197017496

data_2007283
_publ_section_title
;
 Tetraethylammonium Dicopper(I) Triiodide and (18-Crown-6)potassium
 Dicopper(I) Triiodide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              597
_journal_page_last               600
_journal_paper_doi               10.1107/S0108270197017496
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[K1 (C12 H24 O6)][Cu2 I3]'
_chemical_formula_moiety         '[(C12 H24 O6) K1][Cu2 I3]'
_chemical_formula_sum            'C12 H24 Cu2 I3 K O6'
_chemical_formula_weight         811.9
_chemical_name_systematic        ' Potassium 18-Crown-6  Dicopper Triiodide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 97.14(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.440(7)
_cell_length_b                   17.635(6)
_cell_length_c                   8.422(3)
_cell_measurement_reflns_used    69
_cell_measurement_temperature    301
_cell_measurement_theta_max      12.458
_cell_measurement_theta_min      4.127
_cell_volume                     2275.4(15)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Syntex P4 four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            8310
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0.0001
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.144
_exptl_absorpt_correction_T_max  0.541
_exptl_absorpt_correction_T_min  0.294
_exptl_absorpt_correction_type   '\y scan (Sheldrick, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.819
_refine_diff_density_min         -3.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6620
_refine_ls_R_factor_gt           0.086
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.05P)^2^] where  P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.218
_reflns_number_gt                6611
_reflns_number_total             6620
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            sx1046.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.05P)^2^] 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^)+(0.05P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2275.(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H24 O6 K1 Cu2 I3'
_cod_database_code               2007283