#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:50:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179542 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/11/4501146.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_4501146
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         'C8 H2 Cl4 Li2 O6 Pb, H2 O'
_chemical_formula_sum            'C8 H4 Cl4 Li2 O7 Pb'
_chemical_formula_weight         574.98
_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                 91.752(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9360(14)
_cell_length_b                   12.7172(19)
_cell_length_c                   8.2753(13)
_cell_measurement_reflns_used    3602
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.55
_cell_volume                     1676.3(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6455
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    10.723
_exptl_absorpt_correction_T_max  0.1997
_exptl_absorpt_correction_T_min  0.1519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    2.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.686
_refine_diff_density_min         -1.737
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0372
_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)+(0.04P)²+1.88P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                1457
_reflns_number_total             1655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200785g_si_001.cif
_cod_data_source_block           2
_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      'C2/c  '
_cod_database_code               4501146
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
Li1 Li 0.4179(9) 0.1407(11) 0.8870(17) 0.055(3) Uani 1 1 d .
C1 C 0.3263(5) 0.2084(6) 0.5432(10) 0.0477(18) Uani 1 1 d .
C2 C 0.3148(5) 0.3098(6) 0.5661(9) 0.0423(16) Uani 1 1 d .
C3 C 0.2383(5) 0.3583(7) 0.5215(9) 0.0467(18) Uani 1 1 d .
C4 C 0.3807(5) 0.3799(6) 0.6383(9) 0.0427(17) Uani 1 1 d .
Cl1 Cl 0.42097(11) 0.15383(15) 0.6050(2) 0.0479(4) Uani 1 1 d .
Cl2 Cl 0.22193(12) 0.49183(16) 0.5335(3) 0.0516(5) Uani 1 1 d .
O1 O 0.3894(3) 0.3952(5) 0.7704(7) 0.0537(14) Uani 1 1 d .
O2 O 0.4360(3) 0.4254(4) 0.5262(6) 0.0434(11) Uani 1 1 d .
O3 O 0.6025(3) 0.6862(5) 0.9140(7) 0.0550(14) Uani 1 1 d .
H3B H 0.6351 0.6466 0.9698 0.066 Uiso 1 1 d R
O1W O 0.5000 0.1977(7) 0.2500 0.0543(19) Uani 1 2 d S
H1X H 0.5171 0.2596 0.2703 0.065 Uiso 0.50 1 d PR
H1Y H 0.4875 0.1929 0.1504 0.065 Uiso 0.50 1 d PR
Pb1 Pb 0.5000 0.54567(3) 0.7500 0.03349(13) Uani 1 2 d S
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'
Li Li -0.0003 0.0001 '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
Cl1 Li1 Cl1 88.3(5) . 2_656
Cl1 Li1 Li1 47.0(3) . 2_656
Cl1 Li1 Li1 41.8(3) 2_656 2_656
C2 C1 C3 122.2(8) . 7_556
C2 C1 Cl1 118.5(6) . .
C3 C1 Cl1 119.2(6) 7_556 .
C1 C2 C3 121.1(7) . .
C1 C2 C4 122.9(7) . .
C3 C2 C4 116.0(7) . .
C2 C3 C1 116.6(7) . 7_556
C2 C3 Cl2 123.4(6) . .
C1 C3 Cl2 119.9(6) 7_556 .
O1 C4 O2 120.5(7) . .
O1 C4 C2 124.3(7) . .
O2 C4 C2 115.2(6) . .
C1 Cl1 Li1 106.2(4) . .
C1 Cl1 Li1 153.8(4) . 2_656
Li1 Cl1 Li1 91.2(5) . 2_656
C4 O1 Pb1 97.4(5) . .
C4 O2 Pb1 156.0(4) . 5_666
C4 O2 Pb1 90.7(4) . .
Pb1 O2 Pb1 113.27(18) 5_666 .
Pb1 O3 H3B 103.1 . .
H1X O1W H1Y 109.0 . .
O2 Pb1 O2 163.4(2) 5_666 6_566
O2 Pb1 O2 66.73(18) 5_666 .
O2 Pb1 O2 124.42(18) 6_566 .
O2 Pb1 O2 124.42(18) 5_666 2_656
O2 Pb1 O2 66.73(18) 6_566 2_656
O2 Pb1 O2 107.5(2) . 2_656
O2 Pb1 O1 116.86(17) 5_666 .
O2 Pb1 O1 76.07(18) 6_566 .
O2 Pb1 O1 50.26(17) . .
O2 Pb1 O1 76.86(17) 2_656 .
O2 Pb1 O1 76.07(17) 5_666 2_656
O2 Pb1 O1 116.86(16) 6_566 2_656
O2 Pb1 O1 76.86(17) . 2_656
O2 Pb1 O1 50.26(17) 2_656 2_656
O1 Pb1 O1 85.7(3) . 2_656
O2 Pb1 O3 95.74(16) 5_666 .
O2 Pb1 O3 73.32(17) 6_566 .
O2 Pb1 O3 162.23(17) . .
O2 Pb1 O3 79.38(16) 2_656 .
O1 Pb1 O3 146.74(17) . .
O1 Pb1 O3 96.67(18) 2_656 .
O2 Pb1 O3 73.32(17) 5_666 2_656
O2 Pb1 O3 95.74(16) 6_566 2_656
O2 Pb1 O3 79.38(16) . 2_656
O2 Pb1 O3 162.23(17) 2_656 2_656
O1 Pb1 O3 96.67(18) . 2_656
O1 Pb1 O3 146.74(17) 2_656 2_656
O3 Pb1 O3 99.0(2) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 Cl1 2.341(15) .
Li1 Cl1 2.572(14) 2_656
C1 C2 1.318(11) .
C1 C3 1.427(10) 7_556
C1 Cl1 1.723(8) .
C2 C3 1.404(10) .
C2 C4 1.489(10) .
C3 C1 1.427(10) 7_556
C3 Cl2 1.721(9) .
C4 O1 1.115(9) .
C4 O2 1.421(9) .
Cl1 Li1 2.572(14) 2_656
O1 Pb1 2.610(5) .
O2 Pb1 2.558(5) 5_666
O2 Pb1 2.588(5) .
O3 Pb1 2.751(5) .
O3 H3B 0.8500 .
O1W H1X 0.8484 .
O1W H1Y 0.8441 .
Pb1 O2 2.558(5) 5_666
Pb1 O2 2.558(5) 6_566
Pb1 O2 2.588(5) 2_656
Pb1 O1 2.610(5) 2_656
Pb1 O3 2.751(5) 2_656
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 -2.5(13) 7_556 .
Cl1 C1 C2 C3 -178.6(6) . .
C3 C1 C2 C4 178.0(7) 7_556 .
Cl1 C1 C2 C4 1.9(11) . .
C1 C2 C3 C1 2.4(13) . 7_556
C4 C2 C3 C1 -178.1(7) . 7_556
C1 C2 C3 Cl2 -174.8(7) . .
C4 C2 C3 Cl2 4.8(10) . .
C1 C2 C4 O1 -89.4(12) . .
C3 C2 C4 O1 91.1(10) . .
C1 C2 C4 O2 88.6(9) . .
C3 C2 C4 O2 -90.9(9) . .
C2 C1 Cl1 Li1 75.3(8) . .
C3 C1 Cl1 Li1 -100.9(7) 7_556 .
C2 C1 Cl1 Li1 -54.7(13) . 2_656
C3 C1 Cl1 Li1 129.1(10) 7_556 2_656
Cl1 Li1 Cl1 C1 -152.8(4) 2_656 .
Li1 Li1 Cl1 C1 -160.2(5) 2_656 .
Cl1 Li1 Cl1 Li1 7.4(7) 2_656 2_656
O2 C4 O1 Pb1 10.9(8) . .
C2 C4 O1 Pb1 -171.2(7) . .
O1 C4 O2 Pb1 171.1(7) . 5_666
C2 C4 O2 Pb1 -7.0(15) . 5_666
O1 C4 O2 Pb1 -10.9(8) . .
C2 C4 O2 Pb1 171.0(6) . .
C4 O2 Pb1 O2 -179.1(5) . 5_666
Pb1 O2 Pb1 O2 0.0 5_666 5_666
C4 O2 Pb1 O2 -13.1(4) . 6_566
Pb1 O2 Pb1 O2 165.98(17) 5_666 6_566
C4 O2 Pb1 O2 60.3(4) . 2_656
Pb1 O2 Pb1 O2 -120.6(2) 5_666 2_656
C4 O2 Pb1 O1 5.2(4) . .
Pb1 O2 Pb1 O1 -175.7(3) 5_666 .
C4 O2 Pb1 O1 100.6(4) . 2_656
Pb1 O2 Pb1 O1 -80.3(2) 5_666 2_656
C4 O2 Pb1 O3 170.9(5) . .
Pb1 O2 Pb1 O3 -10.0(7) 5_666 .
C4 O2 Pb1 O3 -102.8(4) . 2_656
Pb1 O2 Pb1 O3 76.3(2) 5_666 2_656
C4 O1 Pb1 O2 -11.1(6) . 5_666
C4 O1 Pb1 O2 157.8(6) . 6_566
C4 O1 Pb1 O2 -6.7(5) . .
C4 O1 Pb1 O2 -133.3(6) . 2_656
C4 O1 Pb1 O1 -83.2(6) . 2_656
C4 O1 Pb1 O3 -178.8(5) . .
C4 O1 Pb1 O3 63.5(6) . 2_656
