#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/44/2214429.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2214429
loop_
_publ_author_name
'Liu, Xiu-Cun'
'Liao, Xin-Cheng'
'Ran, Chun-Ling'
'Niu, Yun-Yin'
'Ng, Seik Weng'
_publ_section_title
;
 Ethylenedipyridinium dibromidodichloridocadmate(II)
;
_journal_coeditor_code           WN2141
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1780
_journal_page_last               m1780
_journal_paper_doi               10.1107/S1600536807025585
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C12 H14 N2) [Cd Br2 Cl2]'
_chemical_formula_moiety         'C12 H14 N2 2+ , Cd Br2 Cl2 2-'
_chemical_formula_sum            'C12 H14 Br2 Cd Cl2 N2'
_chemical_formula_weight         529.37
_chemical_name_systematic
;
Ethylenedipyridinium dibromidodichloridocadmate(II)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.955(2)
_cell_length_b                   14.3380(10)
_cell_length_c                   6.6437(6)
_cell_measurement_reflns_used    4134
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.3
_cell_volume                     1710.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.025
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8939
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.249
_exptl_absorpt_correction_T_max  0.574
_exptl_absorpt_correction_T_min  0.147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.77
_refine_diff_density_min         -1.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1564
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1162P)²+9.0378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.175
_refine_ls_wR_factor_ref         0.179
_reflns_number_gt                1415
_reflns_number_total             1564
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wn2141.cif
_cod_data_source_block           I
_cod_original_cell_volume        1710.4(3)
_cod_database_code               2214429
_cod_database_fobs_code          2214429
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cd Cd1 0.92879(4) 0.7500 0.64150(12) 0.0371(3) Uani d S 1
Br Br1 0.91363(10) 0.60359(14) 0.4500(3) 0.0702(6) Uani d P 0.25
Br Br2 0.82923(11) 0.7500 0.9121(3) 0.0760(6) Uani d SP 0.75
Br Br3 1.06428(9) 0.7500 0.7605(3) 0.0720(6) Uani d SP 0.75
Cl Cl1 0.91363(10) 0.60359(14) 0.4500(3) 0.0702(6) Uani d P 0.75
Cl Cl2 0.82923(11) 0.7500 0.9121(3) 0.0760(6) Uani d SP 0.25
Cl Cl3 1.06428(9) 0.7500 0.7605(3) 0.0720(6) Uani d SP 0.25
N N1 0.5912(2) 0.5361(5) 0.4128(9) 0.069(2) Uani d GU 1
C C1 0.6503(3) 0.5331(5) 0.5477(8) 0.075(3) Uani d GU 1
C C2 0.7163(2) 0.5795(5) 0.5034(8) 0.056(2) Uani d GU 1
C C3 0.7231(2) 0.6288(4) 0.3243(8) 0.055(2) Uani d GU 1
C C4 0.6640(3) 0.6318(4) 0.1894(7) 0.053(2) Uani d GU 1
C C5 0.5980(2) 0.5854(4) 0.2336(7) 0.055(2) Uani d GU 1
C C6 0.5283(5) 0.4733(7) 0.4383(15) 0.080(3) Uani d DU 1
H H1 0.6457 0.5001 0.6675 0.090 Uiso calc R 1
H H2 0.7558 0.5775 0.5937 0.067 Uiso calc R 1
H H3 0.7673 0.6599 0.2947 0.067 Uiso calc R 1
H H4 0.6686 0.6648 0.0695 0.064 Uiso calc R 1
H H5 0.5585 0.5874 0.1434 0.066 Uiso calc R 1
H H6a 0.5436 0.4170 0.5081 0.096 Uiso calc R 1
H H6b 0.5076 0.4561 0.3087 0.096 Uiso calc R 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd1 0.0328(5) 0.0379(5) 0.0406(5) 0.000 0.0018(3) 0.000
Br1 0.0544(10) 0.0715(12) 0.0846(13) -0.0025(8) -0.0020(9) -0.0256(10)
Br2 0.0685(11) 0.1012(14) 0.0584(10) 0.000 0.0344(8) 0.000
Br3 0.0437(9) 0.0825(12) 0.0897(14) 0.000 -0.0088(8) 0.000
Cl1 0.0544(10) 0.0715(12) 0.0846(13) -0.0025(8) -0.0020(9) -0.0256(10)
Cl2 0.0685(11) 0.1012(14) 0.0584(10) 0.000 0.0344(8) 0.000
Cl3 0.0437(9) 0.0825(12) 0.0897(14) 0.000 -0.0088(8) 0.000
N1 0.033(3) 0.105(6) 0.069(4) -0.018(4) -0.009(3) 0.033(4)
C1 0.057(5) 0.100(7) 0.069(5) -0.008(5) -0.006(4) 0.034(5)
C2 0.025(3) 0.070(5) 0.072(5) -0.002(3) -0.008(3) 0.018(4)
C3 0.032(4) 0.061(5) 0.073(5) -0.010(4) 0.005(4) 0.011(4)
C4 0.050(4) 0.054(4) 0.055(4) -0.010(4) 0.006(4) 0.009(4)
C5 0.036(4) 0.069(5) 0.059(5) -0.011(4) -0.002(4) 0.013(4)
C6 0.100(7) 0.066(5) 0.074(6) 0.021(5) -0.016(5) -0.011(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br1 Cd1 Br1 . 7_575 116.40(10) yes
Br1 Cd1 Br2 . . 106.70(10) yes
Br1 Cd1 Br3 . . 105.30(10) yes
Br1 Cd1 Br2 7_575 . 106.70(10) ?
Br1 Cd1 Br3 7_575 . 105.30(10) ?
Br2 Cd1 Br3 . . 116.80(10) yes
C1 N1 C5 . . 120.0 ?
C1 N1 C6 . . 119.9(6) ?
C5 N1 C6 . . 118.9(6) ?
N1 C1 C2 . . 120.0 ?
N1 C1 H1 . . 120.0 ?
C2 C1 H1 . . 120.0 ?
C1 C2 C3 . . 120.0 ?
C1 C2 H2 . . 120.0 ?
C3 C2 H2 . . 120.0 ?
C4 C3 C2 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C3 C4 C5 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C4 C5 N1 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
N1 C5 H5 . . 120.0 ?
N1 C6 C6 . 5_666 105.8(10) ?
N1 C6 H6A . . 110.6 ?
C6 C6 H6A 5_666 . 110.6 ?
N1 C6 H6B . . 110.6 ?
C6 C6 H6B 5_666 . 110.6 ?
H6A C6 H6B . . 108.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 Br1 . 2.470(2) yes
Cd1 Br1 7_575 2.470(2) ?
Cd1 Br2 . 2.535(2) yes
Cd1 Br3 . 2.558(2) yes
N1 C1 . 1.3900 ?
N1 C5 . 1.3900 ?
N1 C6 . 1.453(12) ?
C1 C2 . 1.3900 ?
C1 H1 . 0.9300 ?
C2 C3 . 1.3900 ?
C2 H2 . 0.9300 ?
C3 C4 . 1.3900 ?
C3 H3 . 0.9300 ?
C4 C5 . 1.3900 ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C6 5_666 1.514(9) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
C5 N1 C1 C2 . 0.0
C6 N1 C1 C2 . 167.7(7)
N1 C1 C2 C3 . 0.0
C1 C2 C3 C4 . 0.0
C2 C3 C4 C5 . 0.0
C3 C4 C5 N1 . 0.0
C1 N1 C5 C4 . 0.0
C6 N1 C5 C4 . -167.8(6)
C1 N1 C6 C6 5_666 93.0(11)
C5 N1 C6 C6 5_666 -99.2(11)
