Reaction-path calculations and crystal structures of 1,1'-(ethylene-1,2-diyl)dipyridinium dichloride dihydrate and 1,1'-(ethylene-1,2-diyl)dipyridinium dibromide
Rukiah, Mwaffak; Al-Ktaifani, Mahmoud M.; Sabra, Mohammad K.; Acta Crystallographica Section C 72 (2016) –; doi:10.1107/S2053229615024833

data_2020388
_publ_section_title
;
 Reaction-path calculations and crystal structures of
 1,1'-(ethylene-1,2-diyl)dipyridinium dichloride dihydrate and
 1,1'-(ethylene-1,2-diyl)dipyridinium dibromide
;
_journal_coeditor_code           FA3378
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615024833
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C12 H14 N2 2+, 2Cl -, 2H2 O'
_chemical_formula_moiety         'C12 H14 N2 2+, 2(Cl -), 2(H2 O)'
_chemical_formula_sum            'C12 H18 Cl2 N2 O2'
_chemical_formula_weight         293.18
_chemical_name_systematic
;
1,1'-(Ethylene-1,2-diyl)dipyridinium dichloride 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'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                104.3951(10)
_cell_angle_beta                 102.2340(10)
_cell_angle_gamma                97.2263(8)
_cell_formula_units_Z            1
_cell_length_a                   5.3844(5)
_cell_length_b                   7.3682(7)
_cell_length_c                   9.7405(9)
_cell_measurement_temperature    298
_cell_volume                     359.25(6)
_computing_data_collection
;
WinXPOW (Stoe & Cie, 1999)
;
_computing_data_reduction
;
WinXPOW (Stoe & Cie, 1999)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_structure_refinement
;
GSAS (Larson & Von Dreele, 2004)
;
_computing_structure_solution
;
EXPO2014 (Altomare <i>et al.</i>,  2013)
;
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe transmission STADI-P'
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_coefficient_mu    4.043
_exptl_absorpt_correction_T_max  0.42070
_exptl_absorpt_correction_T_min  0.32345
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =     0.56000         0.0000
Correction is not refined.
;
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             154
_pd_block_id
2014-05-08T13:19|BIPYRETHCL2|Mwaffak_RUKIAH|stadip
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  light_brown
_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_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        79.98
_pd_meas_2theta_range_min        6.0
_pd_meas_number_of_points        3700
_pd_meas_scan_method             step
_pd_phase_name                   BiPyrEthCl2
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        79.98
_pd_proc_2theta_range_min        6.0
_pd_proc_info_datetime           2014-05-08T13:19:22
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
 Shifted Chebyshev function of 1st kind
      1:    746.182     2:   -728.274     3:    262.549     4:   -17.4620
      5:   -27.4982     6:    2.25918     7:    23.4441     8:   -11.7577
      9:   -13.7218    10:    22.1644    11:   -8.15113    12:   -3.07390
     13:    6.41738    14:   -4.25520    15:    1.06054    16:    2.97031
     17:   0.782776    18:   -1.31641    19:   0.399884    20:   0.350968
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  27 terms
Pseudovoigt profile coefficients as parameterized in Thompson <i>et al.</i>
(1987.
Asymmetry correction of Finger <i>et al.</i> (1994).
Microstrain broadening by 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        0.0296
_pd_proc_ls_prof_wR_expected     0.0332
_pd_proc_ls_prof_wR_factor       0.0395
_pd_proc_number_of_points        3700
_pd_spec_mounting                'Powder loaded into two Mylar foils'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              8
_pd_spec_size_equat              8
_refine_ls_goodness_of_fit_all   1.20
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_refine_ls_weighting_scheme      sigma
_reflns_number_total             437
_cod_data_source_file            fa3378sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        359.24(10)
_cod_database_code               2020388
_cod_database_fobs_code          2020388