#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/94/2209472.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_2209472
loop_
_publ_author_name
'Chong-Bo Liu'
'Sheng-Shui Tan'
'Zi-Sheng Wu'
'Hui-Liang Wen'
_publ_section_title
;
 Poly[di-μ₃-chloro-μ₂-4,4'-bipyridine-dicopper(I)]
;
_journal_coeditor_code           DN2039
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1496
_journal_page_last               m1497
_journal_paper_doi               10.1107/S1600536806020010
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 Cl2 (C10 H8 N2)]'
_chemical_formula_moiety         'C10 H8 Cl2 Cu2 N2'
_chemical_formula_sum            'C10 H8 Cl2 Cu2 N2'
_chemical_formula_weight         354.18
_chemical_name_systematic
;
Poly[di-μ₃-chloro-μ₂-4,4'-bipyridine-dicopper(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 94.748(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.7853(19)
_cell_length_b                   12.732(6)
_cell_length_c                   11.505(6)
_cell_measurement_reflns_used    1006
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     552.6(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'SHELXTL (Bruker, 1998) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3033
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    4.298
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.817
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0369
_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)+(0.0325P)²+0.7193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                957
_reflns_number_total             1093
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn2039.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209472
_cod_database_fobs_code          2209472
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu Cu1 0.26280(14) 0.42617(4) 0.05356(5) 0.0490(2) Uani d . 1
Cl Cl1 0.1928(2) 0.50129(7) -0.14741(7) 0.0328(2) Uani d . 1
N N1 0.3494(8) 0.2739(2) 0.0323(3) 0.0312(6) Uani d . 1
C C1 0.2459(10) 0.2228(3) -0.0668(3) 0.0373(8) Uani d . 1
H H1 0.1317 0.2609 -0.1279 0.045 Uiso calc R 1
C C2 0.3001(10) 0.1171(3) -0.0827(3) 0.0345(8) Uani d . 1
H H2 0.2240 0.0856 -0.1533 0.041 Uiso calc R 1
C C3 0.4681(8) 0.0575(3) 0.0065(3) 0.0251(7) Uani d . 1
C C4 0.5774(9) 0.1108(3) 0.1089(3) 0.0312(7) Uani d . 1
H H4 0.6906 0.0744 0.1715 0.037 Uiso calc R 1
C C5 0.5185(10) 0.2167(3) 0.1177(3) 0.0355(8) Uani d . 1
H H5 0.5999 0.2506 0.1864 0.043 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
Cu1 0.0566(4) 0.0343(3) 0.0547(4) 0.0110(2) -0.0041(3) -0.0079(2)
Cl1 0.0277(4) 0.0419(5) 0.0278(4) 0.0025(4) -0.0041(3) -0.0033(3)
N1 0.0322(14) 0.0252(14) 0.0356(15) 0.0025(12) -0.0008(12) -0.0023(12)
C1 0.042(2) 0.0323(18) 0.0357(19) 0.0034(16) -0.0082(16) 0.0022(15)
C2 0.0423(19) 0.0305(17) 0.0287(17) 0.0018(15) -0.0090(14) -0.0031(15)
C3 0.0232(14) 0.0257(17) 0.0262(15) -0.0013(13) 0.0005(12) -0.0002(13)
C4 0.0363(18) 0.0313(17) 0.0248(16) 0.0029(14) -0.0051(14) -0.0015(14)
C5 0.0435(19) 0.0328(18) 0.0291(17) 0.0009(16) -0.0031(15) -0.0049(15)
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
N1 Cu1 Cl1 . 3_565 125.97(9)
N1 Cu1 Cl1 . 3_665 106.47(9)
Cl1 Cu1 Cl1 3_565 3_665 106.25(5)
N1 Cu1 Cl1 . . 105.44(9)
Cl1 Cu1 Cl1 3_565 . 104.75(4)
Cl1 Cu1 Cl1 3_665 . 106.70(4)
N1 Cu1 Cu1 . 3_565 133.43(9)
Cl1 Cu1 Cu1 3_565 3_565 55.37(4)
Cl1 Cu1 Cu1 3_665 3_565 117.65(5)
Cl1 Cu1 Cu1 . 3_565 49.38(3)
N1 Cu1 Cu1 . 3_665 117.40(9)
Cl1 Cu1 Cu1 3_565 3_665 116.57(4)
Cl1 Cu1 Cu1 3_665 3_665 54.40(4)
Cl1 Cu1 Cu1 . 3_665 52.29(3)
Cu1 Cu1 Cu1 3_565 3_665 80.25(4)
Cu1 Cl1 Cu1 3_565 3_665 106.25(5)
Cu1 Cl1 Cu1 3_565 . 75.26(4)
Cu1 Cl1 Cu1 3_665 . 73.31(4)
C5 N1 C1 . . 116.6(3)
C5 N1 Cu1 . . 120.9(2)
C1 N1 Cu1 . . 122.6(2)
N1 C1 C2 . . 123.4(3)
N1 C1 H1 . . 118.3
C2 C1 H1 . . 118.3
C1 C2 C3 . . 120.1(3)
C1 C2 H2 . . 120.0
C3 C2 H2 . . 120.0
C2 C3 C4 . . 116.4(3)
C2 C3 C3 . 3_655 122.0(4)
C4 C3 C3 . 3_655 121.6(4)
C5 C4 C3 . . 120.2(3)
C5 C4 H4 . . 119.9
C3 C4 H4 . . 119.9
N1 C5 C4 . . 123.3(3)
N1 C5 H5 . . 118.3
C4 C5 H5 . . 118.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 N1 . 1.985(3)
Cu1 Cl1 . 2.4959(15)
Cu1 Cu1 3_565 2.9335(14)
Cu1 Cu1 3_665 2.9401(14)
Cl1 Cu1 3_565 2.3025(12)
Cl1 Cu1 3_665 2.4284(13)
N1 C5 . 1.342(4)
N1 C1 . 1.343(5)
C1 C2 . 1.376(5)
C1 H1 . 0.9300
C2 C3 . 1.388(5)
C2 H2 . 0.9300
C3 C4 . 1.392(5)
C3 C3 3_655 1.493(6)
C4 C5 . 1.373(5)
C4 H4 . 0.9300
C5 H5 . 0.9300
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_1
_geom_torsion_site_symmetry_4
_geom_torsion
N1 Cu1 Cl1 Cu1 . 3_565 134.65(9)
Cl1 Cu1 Cl1 Cu1 3_565 3_565 0.0
Cl1 Cu1 Cl1 Cu1 3_665 3_565 -112.40(5)
Cu1 Cu1 Cl1 Cu1 3_665 3_565 -112.40(5)
N1 Cu1 Cl1 Cu1 . 3_665 -112.95(10)
Cl1 Cu1 Cl1 Cu1 3_565 3_665 112.40(5)
Cl1 Cu1 Cl1 Cu1 3_665 3_665 0.0
Cu1 Cu1 Cl1 Cu1 3_565 3_665 112.40(5)
Cl1 Cu1 N1 C5 3_565 . -82.0(3)
Cl1 Cu1 N1 C5 3_665 . 43.1(3)
Cl1 Cu1 N1 C5 . . 156.2(3)
Cu1 Cu1 N1 C5 3_565 . -155.7(2)
Cu1 Cu1 N1 C5 3_665 . 101.1(3)
Cl1 Cu1 N1 C1 3_565 . 98.4(3)
Cl1 Cu1 N1 C1 3_665 . -136.5(3)
Cl1 Cu1 N1 C1 . . -23.4(3)
Cu1 Cu1 N1 C1 3_565 . 24.6(3)
Cu1 Cu1 N1 C1 3_665 . -78.6(3)
C5 N1 C1 C2 . . 1.1(5)
Cu1 N1 C1 C2 . . -179.3(3)
N1 C1 C2 C3 . . 0.3(6)
C1 C2 C3 C4 . . -0.7(5)
C1 C2 C3 C3 . 3_655 179.8(4)
C2 C3 C4 C5 . . -0.2(5)
C3 C3 C4 C5 3_655 . 179.3(4)
C1 N1 C5 C4 . . -2.0(5)
Cu1 N1 C5 C4 . . 178.3(3)
C3 C4 C5 N1 . . 1.7(6)
