#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:50:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179542 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/11/4501145.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4501145
loop_
_publ_author_name
'Chen, Sheng-Chun'
'Zhang, Zhi-Hui'
'Zhou, Yong-Sheng'
'Zhou, Wei-You'
'Li, Yi-Zhi'
'He, Ming-Yang'
'Chen, Qun'
'Du, Miao'
_publ_section_title
;
 Alkali-Metal-Templated Assemblies of New 3D Lead(II)
 Tetrachloroterephthalate Coordination Frameworks
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4190
_journal_paper_doi               10.1021/cg200785g
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C10 H8 Cl4 O6 Pb'
_chemical_formula_sum            'C10 H8 Cl4 O6 Pb'
_chemical_formula_weight         573.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.510(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.005(2)
_cell_length_b                   16.031(3)
_cell_length_c                   8.1275(14)
_cell_measurement_reflns_used    3664
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.54
_cell_volume                     1675.8(5)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL and DIAMOND (Brandenburg, 2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL(Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7279
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    10.724
_exptl_absorpt_correction_T_max  0.114
_exptl_absorpt_correction_T_min  0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0226
_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)+(0.0217P)²+2.9238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                1800
_reflns_number_total             1960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200785g_si_001.cif
_cod_data_source_block           1
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4501145
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pb1 Pb 0.5000 -0.042182(12) 0.7500 0.02795(7) Uani 1 2 d S
C1 C 0.3004(3) 0.3192(3) 0.4476(5) 0.0357(9) Uani 1 1 d .
C2 C 0.3564(3) 0.2479(3) 0.5013(5) 0.0358(9) Uani 1 1 d .
C3 C 0.3070(3) 0.1783(2) 0.5553(4) 0.0311(8) Uani 1 1 d .
C4 C 0.3687(3) 0.1009(2) 0.6148(4) 0.0307(8) Uani 1 1 d .
C5 C 0.2285(5) -0.1330(6) 0.5982(8) 0.095(2) Uani 1 1 d .
H5A H 0.2196 -0.1180 0.7095 0.143 Uiso 1 1 calc R
H5B H 0.2076 -0.1900 0.5775 0.143 Uiso 1 1 calc R
H5C H 0.1864 -0.0974 0.5206 0.143 Uiso 1 1 calc R
Cl1 Cl 0.48870(9) 0.24451(8) 0.50173(19) 0.0632(4) Uani 1 1 d .
Cl2 Cl 0.36364(10) 0.40545(9) 0.3857(2) 0.0681(4) Uani 1 1 d .
O1 O 0.4053(3) 0.05782(18) 0.5097(3) 0.0424(7) Uani 1 1 d .
O2 O 0.3801(2) 0.0832(2) 0.7657(3) 0.0406(7) Uani 1 1 d .
O3 O 0.3303(3) -0.1242(3) 0.5795(4) 0.0661(11) Uani 1 1 d .
H3 H 0.3358 -0.1089 0.4850 0.099 Uiso 1 1 d R
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Pb1 O2 76.41(14) 2_656 .
O2 Pb1 O1 70.81(9) 2_656 5_656
O2 Pb1 O1 118.67(8) . 5_656
O2 Pb1 O1 118.67(8) 2_656 6_556
O2 Pb1 O1 70.81(9) . 6_556
O1 Pb1 O1 168.97(13) 5_656 6_556
O2 Pb1 O1 49.37(8) 2_656 2_656
O2 Pb1 O1 73.23(9) . 2_656
O1 Pb1 O1 115.21(11) 5_656 2_656
O1 Pb1 O1 71.88(10) 6_556 2_656
O2 Pb1 O1 73.23(9) 2_656 .
O2 Pb1 O1 49.37(8) . .
O1 Pb1 O1 71.88(10) 5_656 .
O1 Pb1 O1 115.21(11) 6_556 .
O1 Pb1 O1 106.56(13) 2_656 .
O2 Pb1 O3 142.88(10) 2_656 .
O2 Pb1 O3 87.24(11) . .
O1 Pb1 O3 89.20(10) 5_656 .
O1 Pb1 O3 85.55(9) 6_556 .
O1 Pb1 O3 153.86(11) 2_656 .
O1 Pb1 O3 70.87(11) . .
O2 Pb1 O3 87.24(11) 2_656 2_656
O2 Pb1 O3 142.88(10) . 2_656
O1 Pb1 O3 85.55(9) 5_656 2_656
O1 Pb1 O3 89.20(10) 6_556 2_656
O1 Pb1 O3 70.87(11) 2_656 2_656
O1 Pb1 O3 153.86(11) . 2_656
O3 Pb1 O3 123.06(18) . 2_656
C2 C1 C3 120.5(4) . 7_556
C2 C1 Cl2 120.0(3) . .
C3 C1 Cl2 119.5(3) 7_556 .
C1 C2 C3 120.8(3) . .
C1 C2 Cl1 120.3(3) . .
C3 C2 Cl1 118.9(3) . .
C2 C3 C1 118.7(3) . 7_556
C2 C3 C4 120.6(3) . .
C1 C3 C4 120.8(4) 7_556 .
O2 C4 O1 123.1(4) . .
O2 C4 C3 118.7(3) . .
O1 C4 C3 118.2(3) . .
O3 C5 H5A 109.5 . .
O3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
O3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 O1 Pb1 151.8(3) . 5_656
C4 O1 Pb1 90.8(2) . .
Pb1 O1 Pb1 108.12(10) 5_656 .
C4 O2 Pb1 96.6(2) . .
C5 O3 Pb1 135.4(4) . .
C5 O3 H3 110.9 . .
Pb1 O3 H3 98.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O2 2.559(3) 2_656
Pb1 O2 2.559(3) .
Pb1 O1 2.608(3) 5_656
Pb1 O1 2.608(3) 6_556
Pb1 O1 2.681(3) 2_656
Pb1 O1 2.681(3) .
Pb1 O3 2.759(3) .
Pb1 O3 2.759(3) 2_656
C1 C2 1.390(5) .
C1 C3 1.393(5) 7_556
C1 Cl2 1.722(4) .
C2 C3 1.391(6) .
C2 Cl1 1.720(4) .
C3 C4 1.517(5) .
C4 O2 1.246(4) .
C4 O1 1.246(4) .
C5 O3 1.363(7) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
O3 H3 0.8200 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C3 C1 C2 C3 -0.9(6) 7_556 .
Cl2 C1 C2 C3 178.6(3) . .
C3 C1 C2 Cl1 179.1(3) 7_556 .
Cl2 C1 C2 Cl1 -1.5(5) . .
C1 C2 C3 C1 0.9(6) . 7_556
Cl1 C2 C3 C1 -179.1(3) . 7_556
C1 C2 C3 C4 -179.6(3) . .
Cl1 C2 C3 C4 0.5(5) . .
C2 C3 C4 O2 109.8(4) . .
C1 C3 C4 O2 -70.7(5) 7_556 .
C2 C3 C4 O1 -70.6(5) . .
C1 C3 C4 O1 109.0(4) 7_556 .
O2 C4 O1 Pb1 -137.4(5) . 5_656
C3 C4 O1 Pb1 42.9(7) . 5_656
O2 C4 O1 Pb1 -4.3(4) . .
C3 C4 O1 Pb1 176.0(3) . .
O2 Pb1 O1 C4 -84.0(2) 2_656 .
O2 Pb1 O1 C4 2.3(2) . .
O1 Pb1 O1 C4 -158.7(3) 5_656 .
O1 Pb1 O1 C4 30.4(3) 6_556 .
O1 Pb1 O1 C4 -47.0(2) 2_656 .
O3 Pb1 O1 C4 105.6(3) . .
O3 Pb1 O1 C4 -127.2(3) 2_656 .
O2 Pb1 O1 Pb1 74.77(11) 2_656 5_656
O2 Pb1 O1 Pb1 161.06(19) . 5_656
O1 Pb1 O1 Pb1 0.0 5_656 5_656
O1 Pb1 O1 Pb1 -170.90(10) 6_556 5_656
O1 Pb1 O1 Pb1 111.73(13) 2_656 5_656
O3 Pb1 O1 Pb1 -95.62(13) . 5_656
O3 Pb1 O1 Pb1 31.5(3) 2_656 5_656
O1 C4 O2 Pb1 4.6(4) . .
C3 C4 O2 Pb1 -175.8(3) . .
O2 Pb1 O2 C4 77.1(2) 2_656 .
O1 Pb1 O2 C4 18.2(3) 5_656 .
O1 Pb1 O2 C4 -155.6(3) 6_556 .
O1 Pb1 O2 C4 128.3(3) 2_656 .
O1 Pb1 O2 C4 -2.3(2) . .
O3 Pb1 O2 C4 -69.3(3) . .
O3 Pb1 O2 C4 143.4(3) 2_656 .
O2 Pb1 O3 C5 -107.7(6) 2_656 .
O2 Pb1 O3 C5 -44.7(6) . .
O1 Pb1 O3 C5 -163.4(6) 5_656 .
O1 Pb1 O3 C5 26.3(6) 6_556 .
O1 Pb1 O3 C5 -3.6(7) 2_656 .
O1 Pb1 O3 C5 -92.3(6) . .
O3 Pb1 O3 C5 112.4(6) 2_656 .
