1,1'-Methylenedipyridinium tetrachloridocuprate(II) and bis[tetrachloridoaurate(III)] hybrid salts by X-ray powder diffraction
Al-Ktaifani, Mahmoud; Rukiah, Mwaffak; Acta Crystallographica Section C 68 (2012) m246–m250; doi:10.1107/S0108270112031885

data_2018660
_publ_section_title
;
 1,1'-Methylenedipyridinium tetrachloridocuprate(II) and
 bis[tetrachloridoaurate(III)] hybrid salts by X-ray powder diffraction
;
_journal_coeditor_code           SK3441
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m246
_journal_page_last               m250
_journal_paper_doi               10.1107/S0108270112031885
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C11 H12 N2) [Au Cl4]2'
_chemical_formula_moiety         'C11 H12 N2 2+ , 2(Au Cl4 -)'
_chemical_formula_sum            'C11 H12 Au2 Cl8 N2'
_chemical_formula_weight         849.79
_chemical_name_systematic
;
1,1'-methylenedipyridinium bis[tetrachloridoaurate(III)]
;
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2a'
_symmetry_space_group_name_H-M   'I m a 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.61545(11)
_cell_length_b                   17.6525(3)
_cell_length_c                   7.56300(6)
_cell_measurement_temperature    298
_cell_volume                     2084.75(4)
_computing_cell_refinement       'GSAS (Larson & Von Dreele, 2004)'
_computing_data_collection       'WinXPOW (Stoe & Cie, 1999)'
_computing_data_reduction        'WinXPOW (Stoe & Cie, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 2004)'
_computing_structure_solution    'FOX (Favre-Nicolin & \<Cern\'y, 2002)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe Stadi-P Transmission'
_diffrn_radiation_monochromator  'curved Ge(111)'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_coefficient_mu    35.508
_exptl_absorpt_correction_T_max  0.30712
_exptl_absorpt_correction_T_min  0.18056
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   '(GSAS; Larson & Von Dreele, 2004)'
_exptl_crystal_density_diffrn    2.707
_exptl_crystal_F_000             1544
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  Yellow
_pd_char_particle_morphology     'Fine powder'
_pd_instr_dist_mono/spec         130
_pd_instr_dist_spec/detc         173
_pd_instr_dist_src/mono          260
_pd_instr_location
;
Chemistry Department
Atomic Energy Commission
Damascus
PO Box 6091
Syrian Arab Republic
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        91.98
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        4350
_pd_meas_scan_method             step
_pd_phase_name                   C11H12N2.2(AuCl4)
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        91.98858
_pd_proc_2theta_range_min        5.00858
_pd_proc_info_datetime           2012-03-11T12:26:39
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
 Shifted Chebyshev function of 1st kind
      1:    2249.30     2:   -2057.31     3:    1081.89     4:   -319.563
      5:    41.2634     6:    143.494     7:   -127.983     8:    17.1685
      9:    19.1074    10:    18.8027    11:   -64.6250    12:    53.3320
     13:   -21.3102    14:   -12.9331    15:    20.9392    16:   -11.0088
     17:   0.222426    18:    8.10512    19:   -19.3986    20:   -19.1439
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  18 terms
Pseudo-Voigt profile coefficients as parameterized in (Thompson <i>et al.</i>,
1987.
Asymmetry correction of Finger <i>et al.</i>(Finger <i>et al.</i>,
1994).
Microstrain broadening by Stephens(Stephens, 1999).
Peak tails are ignored  where the intensity is below 0.0010 times the peak
 Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0323
_pd_proc_ls_prof_wR_expected     0.0169
_pd_proc_ls_prof_wR_factor       0.0433
_pd_proc_number_of_points        4350
_pd_spec_mounting
;
  powder loaded between two Mylar foils
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              8
_pd_spec_size_equat              8
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.538
_refine_ls_goodness_of_fit_all   2.60
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_restraints     26
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_number_total             516
_cod_data_source_file            sk3441.cif
_cod_data_source_block           II
_cod_original_cell_volume        2084.76(4)
_cod_database_code               2018660