#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/08/2210801.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_2210801
loop_
_publ_author_name
'Xue, Lin'
'Che, Yun-Xia'
'Zheng, Ji-Min'
_publ_section_title
catena-Poly[bis(4-chlorobenzoato)copper(II)]-μ-4,4-bipyridine-κ²N:N']
_journal_coeditor_code           TK2078
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2750
_journal_page_last               m2752
_journal_paper_doi               10.1107/S1600536806038761
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C7 H4 Cl O2)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C24 H16 Cl2 Cu N2 O4'
_chemical_formula_sum            'C24 H16 Cl2 Cu N2 O4'
_chemical_formula_weight         530.83
_chemical_name_systematic
;
catena-Poly[bis(4-chlorobenzoatocopper(II)]-μ-4,4-bipyridine-κ²N:N']
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.17(3)
_cell_angle_beta                 94.31(3)
_cell_angle_gamma                100.11(3)
_cell_formula_units_Z            1
_cell_length_a                   5.4005(11)
_cell_length_b                   8.9359(18)
_cell_length_c                   12.019(2)
_cell_measurement_reflns_used    5107
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     552.0(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP area-detector'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5484
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.3
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             269
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_gt           0.037
_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)+(0.0478P)²+0.1853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                2325
_reflns_number_total             2510
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2078.cif
_cod_data_source_block           I
_cod_original_cell_volume        551.97(18)
_cod_database_code               2210801
_cod_database_fobs_code          2210801
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C C1 0.0960(4) 0.1645(2) -0.06656(18) 0.0348(5) Uani d . 1
H H1 0.0303 0.0668 -0.1161 0.042 Uiso calc R 1
C C2 -0.0269(4) 0.2865(2) -0.07148(18) 0.0343(5) Uani d . 1
H H2 -0.1694 0.2702 -0.1245 0.041 Uiso calc R 1
C C3 0.0617(4) 0.4326(2) 0.00230(16) 0.0295(4) Uani d . 1
C C4 0.2721(5) 0.4456(3) 0.0795(2) 0.0514(7) Uani d . 1
H H4 0.3366 0.5406 0.1326 0.062 Uiso calc R 1
C C5 0.3873(5) 0.3197(3) 0.0787(2) 0.0470(6) Uani d . 1
H H5 0.5294 0.3327 0.1314 0.056 Uiso calc R 1
C C6 0.6301(5) 0.0823(3) 0.2267(2) 0.0402(5) Uani d . 1
C C7 0.7918(5) 0.1580(3) 0.33915(18) 0.0395(5) Uani d . 1
C C8 1.0121(7) 0.2602(4) 0.3462(2) 0.0748(10) Uani d . 1
H H8 1.0645 0.2860 0.2799 0.090 Uiso calc R 1
C C9 1.1612(8) 0.3271(5) 0.4506(3) 0.1057(17) Uani d . 1
H H9 1.3133 0.3965 0.4542 0.127 Uiso calc R 1
C C10 1.0840(7) 0.2907(4) 0.5469(2) 0.0694(9) Uani d . 1
C C11 0.8676(9) 0.1894(6) 0.5431(3) 0.1074(17) Uani d . 1
H H11 0.8171 0.1634 0.6097 0.129 Uiso calc R 1
C C12 0.7202(8) 0.1241(5) 0.4384(3) 0.1015(16) Uani d . 1
H H12 0.5681 0.0551 0.4355 0.122 Uiso calc R 1
Cl Cl1 1.2702(3) 0.37549(16) 0.67857(8) 0.1246(5) Uani d . 1
Cu Cu1 0.5000 0.0000 0.0000 0.02875(13) Uani d S 1
N N1 0.3040(3) 0.17955(18) 0.00567(14) 0.0301(4) Uani d . 1
O O1 0.7137(3) 0.12059(17) 0.13845(12) 0.0368(4) Uani d . 1
O O2 0.4322(4) -0.0108(3) 0.22212(17) 0.0678(6) Uani d . 1
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
N1 C1 C2 . . 123.38(18) ?
N1 C1 H1 . . 118.3 ?
C2 C1 H1 . . 118.3 ?
C3 C2 C1 . . 120.12(19) ?
C3 C2 H2 . . 119.9 ?
C1 C2 H2 . . 119.9 ?
C2 C3 C4 . . 116.05(18) ?
C2 C3 C3 . 2_565 121.6(2) ?
C4 C3 C3 . 2_565 122.3(2) ?
C5 C4 C3 . . 120.81(19) ?
C5 C4 H4 . . 119.6 ?
C3 C4 H4 . . 119.6 ?
N1 C5 C4 . . 122.9(2) ?
N1 C5 H5 . . 118.6 ?
C4 C5 H5 . . 118.6 ?
O2 C6 O1 . . 123.4(2) ?
O2 C6 C7 . . 120.9(2) ?
O1 C6 C7 . . 115.8(2) ?
C8 C7 C12 . . 117.7(3) ?
C8 C7 C6 . . 121.9(2) ?
C12 C7 C6 . . 120.3(3) ?
C7 C8 C9 . . 121.1(3) ?
C7 C8 H8 . . 119.4 ?
C9 C8 H8 . . 119.4 ?
C10 C9 C8 . . 119.4(3) ?
C10 C9 H9 . . 120.3 ?
C8 C9 H9 . . 120.3 ?
C11 C10 C9 . . 121.1(3) ?
C11 C10 Cl1 . . 119.3(3) ?
C9 C10 Cl1 . . 119.6(3) ?
C10 C11 C12 . . 118.8(3) ?
C10 C11 H11 . . 120.6 ?
C12 C11 H11 . . 120.6 ?
C7 C12 C11 . . 121.8(3) ?
C7 C12 H12 . . 119.1 ?
C11 C12 H12 . . 119.1 ?
O1 Cu1 O1 2_655 . 180 ?
O1 Cu1 N1 2_655 2_655 90.03(7) ?
O1 Cu1 N1 . 2_655 89.97(6) ?
O1 Cu1 N1 . . 90.03(7) y
O1 Cu1 N1 2_655 . 89.97(7) y
N1 Cu1 N1 2_655 . 180 ?
C1 N1 C5 . . 116.71(17) ?
C1 N1 Cu1 . . 122.06(13) ?
C5 N1 Cu1 . . 121.16(14) ?
C6 O1 Cu1 . . 110.56(15) ?
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
C1 N1 . 1.335(3) ?
C1 C2 . 1.382(3) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.382(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.383(3) ?
C3 C3 2_565 1.484(3) ?
C4 C5 . 1.377(3) ?
C4 H4 . 0.9300 ?
C5 N1 . 1.335(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.498(3) ?
C7 C8 . 1.350(4) ?
C7 C12 . 1.362(4) ?
C8 C9 . 1.385(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.347(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.338(5) ?
C10 Cl1 . 1.743(3) ?
C11 C12 . 1.382(5) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
Cu1 O1 2_655 1.9286(16) ?
Cu1 O1 . 1.9286(16) y
Cu1 N1 2_655 2.0632(16) ?
Cu1 N1 . 2.0632(16) y
C6 O1 . 1.276(3) y
C6 O2 . 1.223(3) y
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 C1 C2 C3 . . -1.3(4)
C1 C2 C3 C4 . . -1.0(4)
C1 C2 C3 C3 . 2_565 178.6(2)
C2 C3 C4 C5 . . 1.8(4)
C3 C3 C4 C5 2_565 . -177.7(3)
C3 C4 C5 N1 . . -0.6(5)
O2 C6 C7 C8 . . 179.4(3)
O1 C6 C7 C8 . . 0.0(4)
O2 C6 C7 C12 . . -0.1(4)
O1 C6 C7 C12 . . -179.5(3)
C12 C7 C8 C9 . . 0.6(6)
C6 C7 C8 C9 . . -178.9(3)
C7 C8 C9 C10 . . -0.6(7)
C8 C9 C10 C11 . . 0.9(8)
C8 C9 C10 Cl1 . . -179.6(3)
C9 C10 C11 C12 . . -1.2(8)
Cl1 C10 C11 C12 . . 179.4(4)
C8 C7 C12 C11 . . -0.9(7)
C6 C7 C12 C11 . . 178.7(4)
C10 C11 C12 C7 . . 1.2(8)
C2 C1 N1 C5 . . 2.6(4)
C2 C1 N1 Cu1 . . -174.26(17)
C4 C5 N1 C1 . . -1.7(4)
C4 C5 N1 Cu1 . . 175.2(2)
O1 Cu1 N1 C1 2_655 . 6.89(18)
O1 Cu1 N1 C1 . . -173.11(18)
N1 Cu1 N1 C1 2_655 . 13E1(3)
O1 Cu1 N1 C5 2_655 . -169.8(2)
O1 Cu1 N1 C5 . . 10.2(2)
N1 Cu1 N1 C5 2_655 . -5E1(3)
O2 C6 O1 Cu1 . . -4.4(3)
C7 C6 O1 Cu1 . . 175.02(14)
O1 Cu1 O1 C6 2_655 . 12E1(10)
N1 Cu1 O1 C6 2_655 . -84.65(14)
N1 Cu1 O1 C6 . . 95.35(14)
