The layered topology of a five components melaminium-melamine hybrid salt of a functional gold(iii) dithiolene complex
Ranganathan, Anupama; El-Ghayoury, Abdelkrim; Zorina, Leokadiya; Batail, Patrick; CrystEngComm 12 (2010) 4268–; doi:10.1039/c0ce00188k

data_7212852
_publ_section_title
;
 The layered topology of a five components melaminium-melamine hybrid salt
 of a functional gold(iii) dithiolene complex
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4268
_journal_paper_doi               10.1039/c0ce00188k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety
'C8 H2 Au N2 O4 S4, C3 H7 N6, C3 H6 N6, 2(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C20 H33 Au N16 O8 S4'
_chemical_formula_weight         950.83
_chemical_name_common
'gold(iii) bis(4,5-diamido-2-oxo-1,3-dithiolate) melaminium'
_chemical_name_systematic
;
?
;
_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                101.236(8)
_cell_angle_beta                 96.662(7)
_cell_angle_gamma                100.106(6)
_cell_formula_units_Z            2
_cell_length_a                   8.0130(10)
_cell_length_b                   13.0590(10)
_cell_length_c                   17.0873(16)
_cell_measurement_reflns_used    34822
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      3
_cell_volume                     1705.5(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material
;
WinGX publication routines (Farrugia, 1999), enCIFer: a program for viewing,
editing and visualising CIFs (F. H. Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       'combined \f-\w-scans'
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69722
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         35.02
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.626
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, Bruker, 2000)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelogram-shaped
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         14794
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+1.1736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                11334
_reflns_number_total             14794
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0ce00188k.txt
_cod_data_source_block           c_
_cod_database_code               7212852