Luminescent Tris(3-ethyl-1,5-diaza-3-azonia-7-phosphatricyclo[3.3.1.1^3,7^]decane-<i>P</i>)gold(I) Tetraiodide Trihydrate, [(EtTPA)~3~Au]I~4~.3H~2~O
Forward, J. M.; Staples, R. J.; Liu, C. W.; Fackler, Jnr, J. P.; Acta Crystallographica Section C 53 (1997) 195–197; doi:10.1107/S0108270196012486

data_2005930
_publ_section_title
;Luminescent
 Tris(3-ethyl-1,5-diaza-3-azonia-7-phosphatricyclo[3.3.1.1^3,7^]decane-<i>P</i>)gold(I)
 Tetraiodide Trihydrate, [(EtTPA)~3~Au]I~4~.3H~2~O
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              195
_journal_page_last               197
_journal_paper_doi               10.1107/S0108270196012486
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Au (C8 H17 N3 P)3] I4, 3H2 O'
_chemical_formula_structural     '[(EtTPA)~3~Au]I~4~ 3H~2~O'
_chemical_formula_sum            'C24 H53 Au I4 N9 O3 P3'
_chemical_formula_weight         1313.23
_chemical_name_systematic
;
Tris(1-ethyl-3,5-diaza-1-azonia-7-phosphatricyclodecane iodide)gold(I)
Iodide Trihydrate
;
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   21.421(2)
_cell_length_b                   21.421(2)
_cell_length_c                   15.063(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      8.5
_cell_measurement_theta_min      6.5
_cell_volume                     5985.8(11)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'SHELXTL/PC (Siemens, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2116
_diffrn_reflns_theta_max         23.96
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.940
_exptl_absorpt_correction_T_max  0.500
_exptl_absorpt_correction_T_min  0.234
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.511
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.016(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.075
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1085
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_obs          0.0245
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(Fo^2^) + (0.0253P)^2^ + 14.2616P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0601
_refine_ls_wR_factor_obs         0.0565
_reflns_number_observed          956
_reflns_number_total             1085
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1092.cif
_cod_data_source_block           fg1092
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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 'Trigonal' changed to 'trigonal'
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 
;
_cod_original_cell_volume        5985.5(9)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               2005930