Syntheses, Structure, and Photoluminescence Properties of the 1-Dimensional Chain Compounds [(TPA)2Au][Au(CN)2] and (TPA)AuCl (TPA = 1,3,5-Triaza-7-phosphaadamantane)
Zerihun Assefa; Mohammad A. Omary; Brian G. McBurnett; Ahmed A. Mohamed; Howard H. Patterson; Richard J. Staples; John P. Fackler; Inorganic Chemistry 41 (2002) 6274–6280; doi:10.1021/ic025784r

data_4318941
_publ_contact_author_address
; Laboratory for Molecular Structure and Bonding
  Dept. of Chemistry, P.O. Box 30012
  College Station, TX 77842-3012, USA
;
_publ_contact_author_email       fackler@mail.chem.tamu.edu
_publ_contact_author_fax         '(979) 845 9351'
_publ_contact_author_name        'J. P. Fackler, Jr.'
_publ_contact_author_phone       '(979) 845 2835'
_publ_section_title
;
 Syntheses, Structure, and Photoluminescence Properties of the
 1-Dimensional Chain Compounds [(TPA)2Au][Au(CN)2] and (TPA)AuCl (TPA =
 1,3,5-Triaza-7-phosphaadamantane)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6274
_journal_page_last               6280
_journal_paper_doi               10.1021/ic025784r
_journal_volume                  41
_journal_year                    2002
_chemical_formula_structural     '[Au(TPA)2][Au(CN)2]'
_chemical_formula_sum            'C14 H24 Au2 N8 P2'
_chemical_formula_weight         760.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           66
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.011(1)
_cell_length_b                   23.877(6)
_cell_length_c                   6.914(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      8.5
_cell_volume                     992.3(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'P3, R3m/E'
_diffrn_measurement_method       Wykcoff
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            726
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.945
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   Semi-Empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.544
_exptl_crystal_description       Needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.436
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.166
_refine_ls_hydrogen_treatment    'Not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.166
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_obs          0.0337
_refine_ls_shift/esd_max         0.119
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0850
_refine_ls_wR_factor_obs         0.0791
_reflns_number_observed          439
_reflns_number_total             620
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic025784r-2_s3.cif
_cod_data_source_block           za27
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+0.0000P] 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^)+(0.0574P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4318941