#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/73/2217318.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_2217318
loop_
_publ_author_name
'Zequan Li'
'Fengjing Wu'
'Yun Gong'
'Yunhuai Zhang'
'Chenguang Bai'
_publ_section_title
catena-Poly[cobalt(II)-bis(μ-3,7-dichloroquinoline-8-carboxylato-κ³N,O:O')]
_journal_coeditor_code           SJ2456
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m227
_journal_page_last               m227
_journal_paper_doi               10.1107/S1600536807066755
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C10 H4 Cl2 N O2)2]'
_chemical_formula_moiety         'C20 H8 Cl4 Co N2 O4'
_chemical_formula_sum            'C20 H8 Cl4 Co N2 O4'
_chemical_formula_weight         541.01
_chemical_name_systematic
;
catena-Poly[cobalt(II)-bis(μ-3,7-dichloroquinoline-8-carboxylato-
κ³N,O:O')] ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5109(14)
_cell_length_b                   15.964(2)
_cell_length_c                   9.2157(16)
_cell_measurement_reflns_used    9558
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.97
_cell_volume                     1987.7(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens 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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9558
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.756
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0337
_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)+(0.0291P)²+3.6236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                1404
_reflns_number_total             1752
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2456.cif
_cod_data_source_block           I
_cod_database_code               2217318
_cod_database_fobs_code          2217318
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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
Co Co1 0.7500 0.7500 0.25905(6) 0.02337(17) Uani d S 1
Cl Cl1 0.77826(7) 0.45967(6) -0.08682(10) 0.0438(3) Uani d . 1
Cl Cl2 1.11100(8) 0.71113(7) 0.54570(14) 0.0641(4) Uani d . 1
N N1 0.89374(19) 0.68581(16) 0.2651(3) 0.0271(6) Uani d . 1
O O1 0.70392(16) 0.66997(13) 0.0924(2) 0.0296(5) Uani d . 1
O O2 0.80139(16) 0.65857(13) -0.1029(2) 0.0287(5) Uani d . 1
C C1 0.7764(2) 0.64027(19) 0.0240(3) 0.0253(7) Uani d . 1
C C2 0.8430(2) 0.57762(19) 0.0989(3) 0.0254(7) Uani d . 1
C C3 0.8519(2) 0.4963(2) 0.0541(4) 0.0305(7) Uani d . 1
C C4 0.9198(3) 0.4403(2) 0.1170(4) 0.0406(9) Uani d . 1
H H4 0.9214 0.3846 0.0871 0.049 Uiso calc R 1
C C5 0.9831(3) 0.4674(2) 0.2212(4) 0.0405(9) Uani d . 1
H H5 1.0300 0.4309 0.2594 0.049 Uiso calc R 1
C C6 0.9783(2) 0.5510(2) 0.2723(4) 0.0325(8) Uani d . 1
C C7 0.9051(2) 0.60506(19) 0.2140(3) 0.0273(7) Uani d . 1
C C8 0.9570(2) 0.7133(2) 0.3621(4) 0.0325(8) Uani d . 1
H H8 0.9503 0.7681 0.3949 0.039 Uiso calc R 1
C C9 1.0338(2) 0.6646(2) 0.4188(4) 0.0378(8) Uani d . 1
C C10 1.0438(3) 0.5835(2) 0.3773(4) 0.0397(9) Uani d . 1
H H10 1.0929 0.5499 0.4175 0.048 Uiso calc R 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
O2 Co1 O2 7_576 8_756 103.60(12) y
O2 Co1 O1 7_576 . 170.96(9) y
O2 Co1 O1 8_756 . 85.43(8) y
O2 Co1 O1 7_576 2_665 85.43(8) ?
O2 Co1 O1 8_756 2_665 170.96(8) ?
O1 Co1 O1 . 2_665 85.55(12) y
O2 Co1 N1 7_576 2_665 87.24(9) ?
O2 Co1 N1 8_756 2_665 90.97(9) ?
O1 Co1 N1 . 2_665 92.31(9) ?
O1 Co1 N1 2_665 2_665 89.82(9) ?
O2 Co1 N1 7_576 . 90.97(9) y
O2 Co1 N1 8_756 . 87.24(9) y
O1 Co1 N1 . . 89.82(9) y
O1 Co1 N1 2_665 . 92.31(9) y
N1 Co1 N1 2_665 . 177.10(14) y
C8 N1 C7 . . 118.2(3) ?
C8 N1 Co1 . . 115.9(2) ?
C7 N1 Co1 . . 121.7(2) ?
C1 O1 Co1 . . 111.49(19) ?
C1 O2 Co1 . 7_575 130.7(2) ?
O2 C1 O1 . . 126.2(3) ?
O2 C1 C2 . . 114.9(3) ?
O1 C1 C2 . . 119.0(3) ?
C3 C2 C7 . . 117.8(3) ?
C3 C2 C1 . . 122.9(3) ?
C7 C2 C1 . . 119.2(3) ?
C2 C3 C4 . . 122.5(3) ?
C2 C3 Cl1 . . 119.6(3) ?
C4 C3 Cl1 . . 117.9(3) ?
C5 C4 C3 . . 120.0(3) ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C4 C5 C6 . . 120.5(3) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C10 C6 C5 . . 123.1(3) ?
C10 C6 C7 . . 118.3(3) ?
C5 C6 C7 . . 118.6(3) ?
N1 C7 C6 . . 121.1(3) ?
N1 C7 C2 . . 118.5(3) ?
C6 C7 C2 . . 120.5(3) ?
N1 C8 C9 . . 123.5(3) ?
N1 C8 H8 . . 118.2 ?
C9 C8 H8 . . 118.2 ?
C10 C9 C8 . . 119.9(3) ?
C10 C9 Cl2 . . 122.6(3) ?
C8 C9 Cl2 . . 117.4(3) ?
C9 C10 C6 . . 118.8(3) ?
C9 C10 H10 . . 120.6 ?
C6 C10 H10 . . 120.6 ?
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
Co1 O1 . 2.093(2) y
Co1 O1 2_665 2.093(2) ?
Co1 O2 7_576 2.057(2) y
Co1 O2 8_756 2.057(2) ?
Co1 N1 2_665 2.197(2) ?
Co1 N1 . 2.197(2) y
Cl1 C3 . 1.738(3) ?
Cl2 C9 . 1.734(4) ?
N1 C8 . 1.312(4) ?
N1 C7 . 1.381(4) ?
O1 C1 . 1.257(4) ?
O2 C1 . 1.252(4) ?
O2 Co1 7_575 2.057(2) ?
C1 C2 . 1.512(4) ?
C2 C3 . 1.368(4) ?
C2 C7 . 1.422(4) ?
C3 C4 . 1.406(5) ?
C4 C5 . 1.357(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.416(5) ?
C5 H5 . 0.9300 ?
C6 C10 . 1.410(5) ?
C6 C7 . 1.419(4) ?
C8 C9 . 1.398(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.358(5) ?
C10 H10 . 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
O2 Co1 N1 C8 7_576 9.9(2)
O2 Co1 N1 C8 8_756 -93.6(2)
O1 Co1 N1 C8 . -179.1(2)
O1 Co1 N1 C8 2_665 95.4(2)
O2 Co1 N1 C7 7_576 166.4(2)
O2 Co1 N1 C7 8_756 62.8(2)
O1 Co1 N1 C7 . -22.7(2)
O1 Co1 N1 C7 2_665 -108.2(2)
O1 Co1 O1 C1 2_665 68.44(19)
N1 Co1 O1 C1 2_665 158.1(2)
N1 Co1 O1 C1 . -23.9(2)
Co1 O2 C1 O1 7_575 8.1(5)
Co1 O2 C1 C2 7_575 -170.54(19)
Co1 O1 C1 O2 . -109.2(3)
Co1 O1 C1 C2 . 69.4(3)
O2 C1 C2 C3 . -65.8(4)
O1 C1 C2 C3 . 115.4(3)
O2 C1 C2 C7 . 109.2(3)
O1 C1 C2 C7 . -69.6(4)
C7 C2 C3 C4 . -0.3(5)
C1 C2 C3 C4 . 174.8(3)
C7 C2 C3 Cl1 . -179.7(2)
C1 C2 C3 Cl1 . -4.6(4)
C2 C3 C4 C5 . -3.4(5)
Cl1 C3 C4 C5 . 176.0(3)
C3 C4 C5 C6 . 3.0(5)
C4 C5 C6 C10 . -178.1(4)
C4 C5 C6 C7 . 1.0(5)
C8 N1 C7 C6 . 4.7(4)
Co1 N1 C7 C6 . -151.2(2)
C8 N1 C7 C2 . -174.0(3)
Co1 N1 C7 C2 . 30.1(4)
C10 C6 C7 N1 . -4.1(5)
C5 C6 C7 N1 . 176.6(3)
C10 C6 C7 C2 . 174.5(3)
C5 C6 C7 C2 . -4.8(5)
C3 C2 C7 N1 . -177.0(3)
C1 C2 C7 N1 . 7.7(4)
C3 C2 C7 C6 . 4.4(4)
C1 C2 C7 C6 . -170.9(3)
C7 N1 C8 C9 . -1.4(5)
Co1 N1 C8 C9 . 155.8(3)
N1 C8 C9 C10 . -2.3(6)
N1 C8 C9 Cl2 . 179.7(3)
C8 C9 C10 C6 . 2.8(6)
Cl2 C9 C10 C6 . -179.4(3)
C5 C6 C10 C9 . 179.5(4)
C7 C6 C10 C9 . 0.4(5)
