#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/66/2206605.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_2206605
loop_
_publ_author_name
'Zhang, Jing'
'Ye, Ling'
'Yu, Jing-Sheng'
'Wu, Li-Xin'
_publ_section_title
;
 4,4'-Ethylenebipyridinium tetrachlorocuprate
;
_journal_coeditor_code           XU6025
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1633
_journal_page_last               m1634
_journal_paper_doi               10.1107/S1600536805023433
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C12 H12 N2) [Cu Cl4]'
_chemical_formula_moiety         'C12 H12 N2 2+, Cl4 Cu 2-'
_chemical_formula_sum            'C12 H12 Cl4 Cu N2'
_chemical_formula_weight         389.58
_chemical_name_systematic
;
4,4'-Ethylenebipyridinium tetrachlorocuprate
;
_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
_cell_angle_alpha                68.660(10)
_cell_angle_beta                 73.748(6)
_cell_angle_gamma                76.204(11)
_cell_formula_units_Z            1
_cell_length_a                   7.0207(14)
_cell_length_b                   7.0602(11)
_cell_length_c                   8.1978(19)
_cell_measurement_reflns_used    1725
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      3.1
_cell_volume                     359.09(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 1999) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3071
_diffrn_reflns_theta_full        27.2
_diffrn_reflns_theta_max         27.2
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.249
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             195
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.82
_refine_ls_extinction_coef       0.086(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.069P)²+0.374P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.120
_refine_ls_wR_factor_ref         0.127
_reflns_number_gt                1357
_reflns_number_total             1547
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu6025.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        359.10(12)
_cod_database_code               2206605
_cod_database_fobs_code          2206605
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
Cu1 0.5000 0.5000 0.5000 0.0338(2) Uani d S 1 Cu
Cl1 0.26992(17) 0.78630(16) 0.46614(15) 0.0535(3) Uani d . 1 Cl
Cl2 0.56858(15) 0.55362(15) 0.73305(13) 0.0470(3) Uani d . 1 Cl
N1 0.2762(4) -0.0354(5) 0.7682(4) 0.0392(7) Uani d . 1 N
H1 0.3227 -0.1295 0.7178 0.047 Uiso calc R 1 H
C1 0.3045(6) -0.0705(6) 0.9299(6) 0.0434(8) Uani d . 1 C
H1A 0.3744 -0.1958 0.9873 0.052 Uiso calc R 1 H
C2 0.2321(6) 0.0755(6) 1.0133(5) 0.0422(8) Uani d . 1 C
H2 0.2514 0.0485 1.1279 0.051 Uiso calc R 1 H
C3 0.1310(5) 0.2618(5) 0.9293(5) 0.0372(8) Uani d . 1 C
C4 0.1036(6) 0.2938(6) 0.7593(5) 0.0417(8) Uani d . 1 C
H4 0.0350 0.4181 0.6985 0.050 Uiso calc R 1 H
C5 0.1779(6) 0.1416(6) 0.6816(5) 0.0418(8) Uani d . 1 C
H5 0.1593 0.1624 0.5680 0.050 Uiso calc R 1 H
C6 0.0564(6) 0.4131(6) 1.0271(6) 0.0450(9) Uani d . 1 C
H6 0.0934 0.3809 1.1356 0.054 Uiso calc R 1 H
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
Cu1 0.0372(4) 0.0323(4) 0.0339(4) 0.0013(2) -0.0119(2) -0.0139(2)
Cl1 0.0663(7) 0.0458(6) 0.0584(6) 0.0200(5) -0.0356(5) -0.0293(5)
Cl2 0.0564(6) 0.0470(5) 0.0448(5) 0.0112(4) -0.0247(4) -0.0247(4)
N1 0.0384(16) 0.0326(15) 0.0480(18) -0.0027(12) -0.0033(13) -0.0206(13)
C1 0.0405(19) 0.0378(19) 0.049(2) -0.0020(15) -0.0125(16) -0.0112(16)
C2 0.0436(19) 0.050(2) 0.0353(18) -0.0085(16) -0.0110(15) -0.0141(16)
C3 0.0331(17) 0.0374(18) 0.0432(19) -0.0057(14) -0.0025(14) -0.0191(15)
C4 0.0425(19) 0.0353(18) 0.043(2) -0.0011(15) -0.0086(16) -0.0105(15)
C5 0.047(2) 0.045(2) 0.0347(18) -0.0092(16) -0.0079(15) -0.0137(15)
C6 0.048(2) 0.049(2) 0.046(2) -0.0028(16) -0.0132(16) -0.0247(18)
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'
Cu Cu 0.3201 1.2651 '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
Cl1 Cu1 Cl1 . 2_666 180.0 ?
Cl1 Cu1 Cl2 . 2_666 90.10(3) ?
Cl1 Cu1 Cl2 2_666 2_666 89.90(3) ?
Cl1 Cu1 Cl2 . . 89.90(3) y
Cl1 Cu1 Cl2 2_666 . 90.10(3) ?
Cl2 Cu1 Cl2 2_666 . 180.0 ?
C1 N1 C5 . . 121.6(3) ?
C1 N1 H1 . . 119.2 ?
C5 N1 H1 . . 119.2 ?
N1 C1 C2 . . 120.5(3) ?
N1 C1 H1A . . 119.7 ?
C2 C1 H1A . . 119.7 ?
C1 C2 C3 . . 120.3(3) ?
C1 C2 H2 . . 119.8 ?
C3 C2 H2 . . 119.8 ?
C2 C3 C4 . . 117.7(3) ?
C2 C3 C6 . . 117.6(3) ?
C4 C3 C6 . . 124.7(3) ?
C5 C4 C3 . . 119.8(4) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
N1 C5 C4 . . 120.1(3) ?
N1 C5 H5 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C6 C6 C3 2_567 . 124.8(5) ?
C6 C6 H6 2_567 . 117.6 ?
C3 C6 H6 . . 117.6 ?
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
Cu1 Cl1 . 2.2489(10) y
Cu1 Cl1 2_666 2.2489(10) ?
Cu1 Cl2 2_666 2.2701(10) ?
Cu1 Cl2 . 2.2701(10) y
N1 C1 . 1.320(5) ?
N1 C5 . 1.326(5) ?
N1 H1 . 0.8600 ?
C1 C2 . 1.363(6) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.370(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.389(5) ?
C3 C6 . 1.477(5) ?
C4 C5 . 1.371(5) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C6 2_567 1.291(8) ?
C6 H6 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 Cl1 1_545 0.86 2.48 3.174(3) 138
N1 H1 Cl2 1_545 0.86 2.47 3.187(3) 142
