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_2018659
_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) [Cu Cl4]'
_chemical_formula_moiety         'C11 H12 N2 2+ ,Cu Cl4 2-'
_chemical_formula_sum            'C11 H12 Cl4 Cu N2'
_chemical_formula_weight         377.59
_chemical_name_systematic
;
1,1'-Methylenedipyridinium tetrachloridocuprate(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.4903(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.90009(11)
_cell_length_b                   9.94558(11)
_cell_length_c                   15.0359(2)
_cell_measurement_temperature    298
_cell_volume                     1445.43(3)
_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    'EXPO2009 (Altomare <i>et al.</i>, 2009)'
_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    8.793
_exptl_absorpt_correction_T_max  0.22954
_exptl_absorpt_correction_T_min  0.12500
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   '(GSAS; Larson & Von Dreele, 2004)'
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_F_000             756
_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
POBox 6091
Syrian Arab Republic
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        89.98
_pd_meas_2theta_range_min        8.0
_pd_meas_number_of_points        4100
_pd_meas_scan_method             step
_pd_phase_name                   C11H12N2.CuCl4
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        89.98533
_pd_proc_2theta_range_min        8.00533
_pd_proc_info_datetime           2012-03-11T13:51:18
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
 Shifted Chebyshev function of 1st kind
      1:    860.116     2:   -781.679     3:    388.997     4:   -133.128
      5:    39.2963     6:    19.0075     7:   -14.0294     8:   -20.4168
      9:    15.3452    10:    2.09773    11:   -7.87826    12:    7.40464
     13:   -4.29641    14:   -3.88420    15:    2.15214    16:   -1.57637
     17:   -2.29974    18:   0.428549    19:  -0.344594    20:    1.25930
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  21 terms
Pseudovoigt 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        0.0359
_pd_proc_ls_prof_wR_expected     0.0276
_pd_proc_ls_prof_wR_factor       0.0503
_pd_proc_number_of_points        4100
_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         0.417
_refine_diff_density_min         -0.240
_refine_ls_goodness_of_fit_all   1.87
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_restraints     24
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_reflns_number_total             593
_cod_data_source_file            sk3441.cif
_cod_data_source_block           I
_cod_original_cell_volume        1445.43(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018659