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_2007282
_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_moiety         '(C8 H20 N)[Cu2 I3]'
_chemical_formula_sum            'C8 H20 Cu2 I3 N'
_chemical_formula_weight         638.0
_chemical_name_systematic        '  Tetraethylammonium Dicopper Triiodide'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.313(5)
_cell_length_b                   17.486(7)
_cell_length_c                   10.566(5)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    301
_cell_measurement_theta_max      12.364
_cell_measurement_theta_min      4.625
_cell_volume                     1535.9(13)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_structure_refinement  SHELXS86
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       '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  0.055
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3055
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0.0001
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.765
_exptl_absorpt_correction_T_max  0.416
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_type   'psi scan (Sheldrick, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.15
_refine_diff_density_min         -1.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2577
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+ 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.053
_reflns_number_gt                1302
_reflns_number_total             2577
_reflns_threshold_expression     F>4.5\s(F)
_cod_data_source_file            sx1046.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)+ 0.0008F^2^]'
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)+
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1536.8(13)
_cod_original_sg_symbol_H-M      ' P n a 21'
_cod_original_formula_sum        'C8 H20 Cu2 I3 N1'
_cod_database_code               2007282