#------------------------------------------------------------------------------
#$Date: 2017-03-29 15:46:26 +0300 (Wed, 29 Mar 2017) $
#$Revision: 194583 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/12/2221204.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_2221204
loop_
_publ_author_name
'Mohammadnezhad Sh., Gholamhossein'
'Amini, Mostafa M.'
'Ng, Seik Weng'
_publ_section_title
Bis(μ-5-chloroquinolin-8-olato)-κ³N,O:O;κ³O:N,O-bis[(acetato-κ²O,O')lead(II)]
_journal_coeditor_code           TK2365
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m261
_journal_paper_doi               10.1107/S1600536809003559
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pb2 (C9 H5 Cl N O)2 (C2 H3 O2)2]'
_chemical_formula_moiety         'C22 H16 Cl2 N2 O6 Pb2'
_chemical_formula_sum            'C22 H16 Cl2 N2 O6 Pb2'
_chemical_formula_weight         889.65
_chemical_name_systematic
;
Bis(μ-5-chloroquinolin-8-olato)-
κ³N,O:O;κ³O:N,O-
bis[(acetato-κ²O,O')lead(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 94.5690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.30490(10)
_cell_length_b                   11.8200(3)
_cell_length_c                   17.4928(3)
_cell_measurement_reflns_used    4123
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.9
_cell_volume                     1093.38(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.063
_diffrn_reflns_av_sigmaI/netI    0.054
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7713
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.668
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    2.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Yellow
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.25
_refine_diff_density_min         -3.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1925
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.99
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0761P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.102
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                1655
_reflns_number_total             1925
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2365.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing the "\" symbol from the _chemical_name_systematic
 data item value.

 Antanas Vaitkus,
 2017-03-29

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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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/n'
_cod_database_code               2221204
_cod_database_fobs_code          2221204
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb Pb1 0.63668(6) 0.60161(3) 0.421032(17) 0.01511(18) Uani d . 1 . .
Cl Cl1 -0.4232(4) 0.30986(19) 0.20373(12) 0.0219(5) Uani d . 1 . .
O O1 0.3463(11) 0.4603(5) 0.4439(3) 0.0175(13) Uani d . 1 . .
O O2 0.2902(11) 0.7164(6) 0.4314(4) 0.0244(14) Uani d . 1 . .
O O3 0.6097(12) 0.8054(6) 0.4933(4) 0.0318(16) Uani d . 1 . .
N N1 0.3482(13) 0.5526(6) 0.3014(4) 0.0164(15) Uani d . 1 . .
C C1 0.1685(16) 0.4300(8) 0.3908(5) 0.0149(17) Uani d U 1 . .
C C2 -0.0268(17) 0.3547(8) 0.4053(5) 0.0186(18) Uani d U 1 . .
H H2 -0.0351 0.3259 0.4557 0.022 Uiso calc R 1 . .
C C3 -0.2105(16) 0.3205(7) 0.3474(5) 0.0186(19) Uani d U 1 . .
H H3 -0.3392 0.2691 0.3594 0.022 Uiso calc R 1 . .
C C4 -0.2057(16) 0.3610(8) 0.2735(5) 0.0154(17) Uani d U 1 . .
C C5 -0.0195(16) 0.4416(7) 0.2573(5) 0.0143(18) Uani d U 1 . .
C C6 0.1645(16) 0.4747(7) 0.3134(5) 0.0179(18) Uani d U 1 . .
C C7 -0.0074(17) 0.4913(8) 0.1825(5) 0.0203(19) Uani d U 1 . .
H H7 -0.1270 0.4707 0.1416 0.024 Uiso calc R 1 . .
C C8 0.1763(17) 0.5679(8) 0.1710(5) 0.0193(19) Uani d U 1 . .
H H8 0.1863 0.6018 0.1221 0.023 Uiso calc R 1 . .
C C9 0.3506(19) 0.5960(7) 0.2321(6) 0.021(2) Uani d U 1 . .
H H9 0.4784 0.6497 0.2232 0.025 Uiso calc R 1 . .
C C10 0.3841(15) 0.7984(8) 0.4697(5) 0.0172(18) Uani d U 1 . .
C C11 0.202(2) 0.8912(7) 0.4903(6) 0.025(2) Uani d U 1 . .
H H11A 0.1228 0.8698 0.5369 0.037 Uiso calc R 1 . .
H H11B 0.0713 0.9013 0.4481 0.037 Uiso calc R 1 . .
H H11C 0.2953 0.9622 0.4992 0.037 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'
Pb Pb -3.3944 10.1111 '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 Pb1 O1 . . 82.3(2) ?
O2 Pb1 O1 . 3_666 93.9(2) ?
O1 Pb1 O1 . 3_666 66.3(2) ?
O2 Pb1 N1 . . 76.6(2) ?
O1 Pb1 N1 . . 67.5(2) ?
O1 Pb1 N1 3_666 . 133.6(2) ?
O2 Pb1 O3 . . 51.1(2) ?
O1 Pb1 O3 . . 119.6(2) ?
O1 Pb1 O3 3_666 . 79.5(2) ?
N1 Pb1 O3 . . 121.9(2) ?
O2 Pb1 C10 . . 25.6(2) ?
O1 Pb1 C10 . . 101.6(2) ?
O1 Pb1 C10 3_666 . 86.5(2) ?
N1 Pb1 C10 . . 99.5(2) ?
O3 Pb1 C10 . . 25.5(2) ?
C1 O1 Pb1 . . 121.3(5) ?
C1 O1 Pb1 . 3_666 124.2(5) ?
Pb1 O1 Pb1 . 3_666 113.7(2) ?
C10 O2 Pb1 . . 102.2(5) ?
C10 O3 Pb1 . . 82.6(5) ?
C9 N1 C6 . . 117.6(8) ?
C9 N1 Pb1 . . 128.0(6) ?
C6 N1 Pb1 . . 114.4(6) ?
O1 C1 C2 . . 122.8(8) ?
O1 C1 C6 . . 120.9(8) ?
C2 C1 C6 . . 116.3(8) ?
C1 C2 C3 . . 122.1(8) ?
C1 C2 H2 . . 119.0 ?
C3 C2 H2 . . 119.0 ?
C4 C3 C2 . . 120.7(8) ?
C4 C3 H3 . . 119.6 ?
C2 C3 H3 . . 119.6 ?
C3 C4 C5 . . 119.1(8) ?
C3 C4 Cl1 . . 118.8(7) ?
C5 C4 Cl1 . . 122.2(7) ?
C6 C5 C4 . . 120.7(8) ?
C6 C5 C7 . . 116.7(8) ?
C4 C5 C7 . . 122.6(8) ?
N1 C6 C5 . . 123.4(8) ?
N1 C6 C1 . . 115.5(8) ?
C5 C6 C1 . . 121.0(8) ?
C8 C7 C5 . . 119.4(9) ?
C8 C7 H7 . . 120.3 ?
C5 C7 H7 . . 120.3 ?
C7 C8 C9 . . 119.0(8) ?
C7 C8 H8 . . 120.5 ?
C9 C8 H8 . . 120.5 ?
N1 C9 C8 . . 123.9(8) ?
N1 C9 H9 . . 118.1 ?
C8 C9 H9 . . 118.1 ?
O3 C10 O2 . . 124.1(9) ?
O3 C10 C11 . . 119.2(8) ?
O2 C10 C11 . . 116.7(8) ?
O3 C10 Pb1 . . 71.9(5) ?
O2 C10 Pb1 . . 52.2(4) ?
C11 C10 Pb1 . . 168.8(6) ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
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
Pb1 O2 . 2.303(6) ?
Pb1 O1 . 2.328(6) ?
Pb1 O1 3_666 2.469(6) ?
Pb1 N1 . 2.559(7) ?
Pb1 O3 . 2.729(7) ?
Pb1 C10 . 2.848(9) ?
Cl1 C4 . 1.722(9) ?
O1 C1 . 1.319(11) ?
O1 Pb1 3_666 2.469(6) ?
O2 C10 . 1.257(11) ?
O3 C10 . 1.237(10) ?
N1 C9 . 1.317(12) ?
N1 C6 . 1.370(11) ?
C1 C2 . 1.404(13) ?
C1 C6 . 1.451(13) ?
C2 C3 . 1.407(13) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.380(13) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.417(13) ?
C5 C6 . 1.384(13) ?
C5 C7 . 1.441(12) ?
C7 C8 . 1.356(13) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.397(15) ?
C8 H8 . 0.9500 ?
C9 H9 . 0.9500 ?
C10 C11 . 1.524(13) ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 Pb1 O1 C1 . . . . 73.2(6) ?
O1 Pb1 O1 C1 3_666 . . . 170.9(8) ?
N1 Pb1 O1 C1 . . . . -5.5(6) ?
O3 Pb1 O1 C1 . . . . 109.5(6) ?
C10 Pb1 O1 C1 . . . . 90.1(6) ?
O2 Pb1 O1 Pb1 . . . 3_666 -97.7(3) ?
O1 Pb1 O1 Pb1 3_666 . . 3_666 0.0 ?
N1 Pb1 O1 Pb1 . . . 3_666 -176.4(3) ?
O3 Pb1 O1 Pb1 . . . 3_666 -61.4(3) ?
C10 Pb1 O1 Pb1 . . . 3_666 -80.8(3) ?
O1 Pb1 O2 C10 . . . . 138.8(5) ?
O1 Pb1 O2 C10 3_666 . . . 73.4(5) ?
N1 Pb1 O2 C10 . . . . -152.6(6) ?
O3 Pb1 O2 C10 . . . . 0.3(5) ?
O2 Pb1 O3 C10 . . . . -0.3(5) ?
O1 Pb1 O3 C10 . . . . -49.2(6) ?
O1 Pb1 O3 C10 3_666 . . . -104.0(5) ?
N1 Pb1 O3 C10 . . . . 31.3(6) ?
O2 Pb1 N1 C9 . . . . 93.9(7) ?
O1 Pb1 N1 C9 . . . . -179.0(8) ?
O1 Pb1 N1 C9 3_666 . . . 176.4(6) ?
O3 Pb1 N1 C9 . . . . 69.1(8) ?
C10 Pb1 N1 C9 . . . . 82.3(7) ?
O2 Pb1 N1 C6 . . . . -83.4(6) ?
O1 Pb1 N1 C6 . . . . 3.7(5) ?
O1 Pb1 N1 C6 3_666 . . . -0.9(7) ?
O3 Pb1 N1 C6 . . . . -108.1(6) ?
C10 Pb1 N1 C6 . . . . -95.0(6) ?
Pb1 O1 C1 C2 . . . . -172.5(7) ?
Pb1 O1 C1 C2 3_666 . . . -2.6(11) ?
Pb1 O1 C1 C6 . . . . 6.8(10) ?
Pb1 O1 C1 C6 3_666 . . . 176.8(6) ?
O1 C1 C2 C3 . . . . -178.1(8) ?
C6 C1 C2 C3 . . . . 2.6(13) ?
C1 C2 C3 C4 . . . . -0.4(14) ?
C2 C3 C4 C5 . . . . -2.8(13) ?
C2 C3 C4 Cl1 . . . . 176.0(7) ?
C3 C4 C5 C6 . . . . 3.7(13) ?
Cl1 C4 C5 C6 . . . . -175.1(6) ?
C3 C4 C5 C7 . . . . -177.6(8) ?
Cl1 C4 C5 C7 . . . . 3.6(12) ?
C9 N1 C6 C5 . . . . -1.4(12) ?
Pb1 N1 C6 C5 . . . . 176.2(6) ?
C9 N1 C6 C1 . . . . -179.6(8) ?
Pb1 N1 C6 C1 . . . . -2.0(9) ?
C4 C5 C6 N1 . . . . -179.6(8) ?
C7 C5 C6 N1 . . . . 1.7(12) ?
C4 C5 C6 C1 . . . . -1.5(12) ?
C7 C5 C6 C1 . . . . 179.8(8) ?
O1 C1 C6 N1 . . . . -2.8(12) ?
C2 C1 C6 N1 . . . . 176.6(8) ?
O1 C1 C6 C5 . . . . 179.0(8) ?
C2 C1 C6 C5 . . . . -1.6(12) ?
C6 C5 C7 C8 . . . . -1.2(12) ?
C4 C5 C7 C8 . . . . -179.9(8) ?
C5 C7 C8 C9 . . . . 0.4(13) ?
C6 N1 C9 C8 . . . . 0.6(13) ?
Pb1 N1 C9 C8 . . . . -176.6(6) ?
C7 C8 C9 N1 . . . . -0.1(14) ?
Pb1 O3 C10 O2 . . . . 0.4(8) ?
Pb1 O3 C10 C11 . . . . 177.7(7) ?
Pb1 O2 C10 O3 . . . . -0.5(10) ?
Pb1 O2 C10 C11 . . . . -177.9(6) ?
O2 Pb1 C10 O3 . . . . 179.5(8) ?
O1 Pb1 C10 O3 . . . . 137.8(5) ?
O1 Pb1 C10 O3 3_666 . . . 72.9(5) ?
N1 Pb1 C10 O3 . . . . -153.5(5) ?
O1 Pb1 C10 O2 . . . . -41.8(6) ?
O1 Pb1 C10 O2 3_666 . . . -106.7(5) ?
N1 Pb1 C10 O2 . . . . 27.0(6) ?
O3 Pb1 C10 O2 . . . . -179.5(8) ?
O2 Pb1 C10 C11 . . . . 10(3) ?
O1 Pb1 C10 C11 . . . . -32(3) ?
O1 Pb1 C10 C11 3_666 . . . -97(3) ?
N1 Pb1 C10 C11 . . . . 37(3) ?
O3 Pb1 C10 C11 . . . . -170(3) ?
