1,4,10,13-Tetraoxa-7,16-diazoniacyclooctadecane bis[tetrachloridoaurate(III)] dihydrate
Hojjat Kashani, Leila; Yousefi, Mohammad; Amani, Vahid; Khavasi, Hamid Reza; Acta Crystallographica Section E 64 (2008) m840–m841; doi:10.1107/S1600536808015353

data_2218440
_publ_section_title
;
 1,4,10,13-Tetraoxa-7,16-diazoniacyclooctadecane
 bis[tetrachloridoaurate(III)] dihydrate
;
_journal_coeditor_code           HK2465
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m840
_journal_page_last               m841
_journal_paper_doi               10.1107/S1600536808015353
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C12 H28 N2 O4) [Au Cl4]2, 2H2 O'
_chemical_formula_moiety         'C12 H28 N2 O4 2+, 2(Au Cl4 -), 2(H2 O)'
_chemical_formula_sum            'C12 H32 Au2 Cl8 N2 O6'
_chemical_formula_weight         977.94
_chemical_name_systematic
;
1,4,10,13-Tetraoxa-7,16-diazoniacyclooctadecane bis[tetrachloridoaurate(III)]
dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.063(11)
_cell_angle_beta                 75.965(10)
_cell_angle_gamma                74.929(9)
_cell_formula_units_Z            1
_cell_length_a                   8.0168(10)
_cell_length_b                   8.3359(9)
_cell_length_c                   11.2989(15)
_cell_measurement_reflns_used    1139
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      1.92
_cell_volume                     686.02(15)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       'rotation method'
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4188
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.489
_exptl_absorpt_correction_T_max  0.108
_exptl_absorpt_correction_T_min  0.065
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.669
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0216P)^2^+1.1824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0451
_reflns_number_gt                2381
_reflns_number_total             2390
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2465.cif
_cod_data_source_block           I
_cod_database_code               2218440
_cod_database_fobs_code          2218440