Hexakis(tetraethylammonium) tri-μ~4~-iodo-di-μ~3~-iodo-hexakis[iodosilver(I)] iodide, (Et~4~ N)~6~[Ag~6~I~11~]I
Zhao, Yingjun; Su, Weiping; Cao, Rong; Hong, Maochun; Acta Crystallographica Section C 55 (1999) IUC9900122–; doi:10.1107/S0108270199098765

data_2009061
_publ_section_title
;
 Hexakis(tetraethylammonium)
 tri-\m~4~-iodo-di-\m~3~-iodo-hexakis[iodosilver(I)] iodide, (Et~4~
 N)~6~[Ag~6~I~11~]I
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900122
_journal_paper_doi               10.1107/S0108270199098765
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     'C48 H120 Ag6 I12 N6'
_chemical_formula_iupac          (C~8~H~20~N)~6~[Ag~6~I~11~]I
_chemical_formula_moiety         'C48 H120 Ag6 I12 N6'
_chemical_formula_structural     'C48 H120 Ag6 I12 N6'
_chemical_formula_sum            'C48 H120 Ag6 I12 N6'
_chemical_formula_weight         2951.52
_chemical_name_systematic
;
Hexa-tetraethylammonium di-\u~3~iodo-tri\u~4~-iodohexkis(iodosilver(I)),
(Et~4~N)~6~[Ag~6~I~11~]I
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.750(3)
_cell_length_b                   19.750(3)
_cell_length_c                   12.240(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.8
_cell_measurement_theta_min      12.2
_cell_volume                     4134.7(11)
_computing_cell_refinement
;
 Enraf-Nonius MolEN/VAX Software (Enraf-Nonius, 1989)
;
_computing_data_collection
;
CONTROL (Software Molecular Structure Corporation, 1988)
;
_computing_data_reduction
;
Enraf-Nonius MolEN/VAX Software (Enraf-Nonius, 1989)
;
_computing_publication_material  'SHELXTL (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enrf-Nonius CAD-4 II'
_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  0.017
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2844
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.904
_exptl_absorpt_correction_T_max  0.274
_exptl_absorpt_correction_T_min  0.146
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
;
empirical \y scans (North et al., 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.371
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.063
_refine_diff_density_min         -1.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.139
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_restrained_S_obs      1.224
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0467P)^2^+4.1982P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.094
_refine_ls_wR_factor_ref         0.092
_reflns_number_gt                2228
_reflns_number_total             2228
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            qa0172.cif
_cod_data_source_block           QA0172
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0467P)^2^+4.1982P] 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^)+(0.0467P)^2^+4.1982P] 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        4136.7(12)
_cod_database_code               2009061