#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:20:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180008 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/02/7030250.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_7030250
loop_
_publ_author_name
'Lin, Xiao-Ming'
'Li, Ting-Ting'
'Chen, Lian-Fen'
'Zhang, Li'
'Su, Cheng-Yong'
_publ_section_title
;
 Two ligand-functionalized Pb(II) metal-organic frameworks: structures and
 catalytic performances.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10422
_journal_page_last               10429
_journal_paper_doi               10.1039/c2dt30935a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C58 H49 N8 O20 Pb2'
_chemical_formula_weight         1592.43
_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                 128.5490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   43.3044(11)
_cell_length_b                   7.7682(2)
_cell_length_c                   28.6980(9)
_cell_measurement_reflns_used    7112
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.03
_cell_volume                     7550.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω 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  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            33268
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    4.519
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         8540
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0378P)²+18.5304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                7090
_reflns_number_total             8540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30935a.txt
_cod_data_source_block           compd2'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7030250
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 0.223668(4) 1.115613(17) 0.222865(6) 0.02909(6) Uani 1 1 d .
O1 O 0.22289(10) 0.8552(4) 0.27381(14) 0.0415(7) Uani 1 1 d .
O2 O 0.20519(9) 1.0964(3) 0.29169(14) 0.0410(7) Uani 1 1 d .
O3 O 0.2009(2) 0.2942(5) 0.4408(2) 0.1085(19) Uani 1 1 d .
O4 O 0.21868(8) 0.2045(4) 0.67256(12) 0.0378(6) Uani 1 1 d .
O5 O -0.16398(9) 1.8211(6) -0.09144(16) 0.0654(10) Uani 1 1 d .
O6 O -0.15278(8) 1.9237(4) -0.15215(14) 0.0474(8) Uani 1 1 d .
O7 O 0.02811(13) 1.5418(9) 0.1308(3) 0.131(2) Uani 1 1 d U
O8 O 0.20044(8) 1.4331(4) 0.22035(14) 0.0426(7) Uani 1 1 d .
N1 N 0.19588(13) 0.5742(5) 0.45581(19) 0.0525(10) Uani 1 1 d .
H1A H 0.1917 0.6421 0.4760 0.063 Uiso 1 1 calc R
N2 N 0.21240(9) 0.2515(4) 0.62326(15) 0.0344(7) Uani 1 1 d .
N3 N 0.02319(11) 1.6914(6) 0.0596(2) 0.0629(12) Uani 1 1 d .
H3A H 0.0370 1.7301 0.0488 0.076 Uiso 1 1 calc R
N4 N 0.16360(9) 1.4807(4) 0.19638(15) 0.0375(8) Uani 1 1 d .
C1 C 0.21135(11) 0.9365(5) 0.29857(17) 0.0328(8) Uani 1 1 d .
C2 C 0.20588(11) 0.8388(5) 0.33832(18) 0.0340(8) Uani 1 1 d .
C3 C 0.20294(15) 0.9267(6) 0.3775(2) 0.0468(11) Uani 1 1 d .
H3B H 0.2035 1.0490 0.3785 0.056 Uiso 1 1 calc R
C4 C 0.19919(16) 0.8352(6) 0.4154(2) 0.0516(12) Uani 1 1 d .
H4A H 0.1973 0.8957 0.4423 0.062 Uiso 1 1 calc R
C5 C 0.19813(14) 0.6569(6) 0.4143(2) 0.0442(10) Uani 1 1 d .
C6 C 0.20037(15) 0.5681(6) 0.3741(2) 0.0467(11) Uani 1 1 d .
H6A H 0.1991 0.4460 0.3721 0.056 Uiso 1 1 calc R
C7 C 0.20448(13) 0.6616(6) 0.33712(19) 0.0415(10) Uani 1 1 d .
H7A H 0.2064 0.6017 0.3101 0.050 Uiso 1 1 calc R
C8 C 0.19921(18) 0.4051(6) 0.4688(2) 0.0562(13) Uani 1 1 d .
C9 C 0.20212(15) 0.3575(6) 0.5222(2) 0.0452(11) Uani 1 1 d .
C10 C 0.19741(14) 0.4717(6) 0.5546(2) 0.0455(11) Uani 1 1 d .
H10A H 0.1908 0.5885 0.5424 0.055 Uiso 1 1 calc R
C11 C 0.20225(13) 0.4160(5) 0.6046(2) 0.0406(10) Uani 1 1 d .
H11A H 0.1984 0.4943 0.6260 0.049 Uiso 1 1 calc R
C12 C 0.21609(16) 0.1385(6) 0.5916(2) 0.0505(12) Uani 1 1 d .
H12A H 0.2221 0.0215 0.6039 0.061 Uiso 1 1 calc R
C13 C 0.21126(17) 0.1903(6) 0.5418(2) 0.0558(13) Uani 1 1 d .
H13A H 0.2143 0.1084 0.5204 0.067 Uiso 1 1 calc R
C14 C -0.14157(12) 1.8574(6) -0.1033(2) 0.0461(11) Uani 1 1 d .
C15 C -0.09789(12) 1.8170(7) -0.0590(2) 0.0490(11) Uani 1 1 d .
C16 C -0.08253(16) 1.7373(11) -0.0051(3) 0.093(2) Uani 1 1 d U
H16A H -0.0996 1.7120 0.0042 0.112 Uiso 1 1 calc R
C17 C -0.04263(17) 1.6936(12) 0.0355(3) 0.103(3) Uani 1 1 d U
H17A H -0.0326 1.6386 0.0720 0.123 Uiso 1 1 calc R
C18 C -0.01758(13) 1.7319(8) 0.0217(2) 0.0589(14) Uani 1 1 d .
C19 C -0.03265(13) 1.8145(7) -0.0318(2) 0.0524(12) Uani 1 1 d .
H19A H -0.0157 1.8418 -0.0412 0.063 Uiso 1 1 calc R
C20 C -0.07261(13) 1.8571(6) -0.0715(2) 0.0490(12) Uani 1 1 d .
H20A H -0.0826 1.9145 -0.1077 0.059 Uiso 1 1 calc R
C21 C 0.04307(15) 1.5998(8) 0.1105(3) 0.0675(17) Uani 1 1 d .
C22 C 0.08624(12) 1.5666(7) 0.1412(2) 0.0495(12) Uani 1 1 d .
C23 C 0.10412(13) 1.4297(7) 0.1803(2) 0.0510(12) Uani 1 1 d .
H23A H 0.0896 1.3643 0.1887 0.061 Uiso 1 1 calc R
C24 C 0.14234(13) 1.3875(5) 0.2068(2) 0.0439(11) Uani 1 1 d .
H24A H 0.1541 1.2914 0.2329 0.053 Uiso 1 1 calc R
C25 C 0.14854(12) 1.6231(5) 0.1622(2) 0.0408(10) Uani 1 1 d .
H25A H 0.1645 1.6924 0.1575 0.049 Uiso 1 1 calc R
C26 C 0.10939(13) 1.6679(7) 0.1337(2) 0.0512(12) Uani 1 1 d .
H26A H 0.0985 1.7674 0.1092 0.061 Uiso 0.50 1 calc PR
C27 C 0.0493(7) -0.004(2) 0.6839(7) 0.184(8) Uani 0.50 1 d PGU
H27A H 0.0349 0.0683 0.6498 0.221 Uiso 0.50 1 calc PR
C28 C 0.0295(4) -0.124(3) 0.6927(9) 0.214(9) Uani 0.50 1 d PGU
H28A H 0.0016 -0.1330 0.6646 0.257 Uiso 0.50 1 calc PR
C29 C 0.0506(7) -0.230(2) 0.7425(11) 0.197(8) Uani 0.50 1 d PGU
H29A H 0.0370 -0.3117 0.7485 0.237 Uiso 0.50 1 calc PR
C30 C 0.0914(7) -0.216(2) 0.7836(8) 0.204(9) Uani 0.50 1 d PGU
H30A H 0.1058 -0.2890 0.8177 0.245 Uiso 0.50 1 calc PR
C31 C 0.1112(4) -0.097(3) 0.7748(8) 0.183(9) Uani 0.50 1 d PGU
H31A H 0.1392 -0.0877 0.8029 0.219 Uiso 0.50 1 calc PR
C32 C 0.0902(7) 0.009(2) 0.7249(10) 0.157(7) Uani 0.50 1 d PGU
H32A H 0.1037 0.0909 0.7189 0.188 Uiso 0.50 1 calc PR
O1W O 0.15899(15) 0.8329(6) 0.4893(2) 0.0869(13) Uani 1 1 d U
O2W O 0.0511(2) 1.7529(13) -0.0110(4) 0.154(3) Uani 0.80 1 d PU
O3W O 0.0777(15) -0.565(6) 0.858(2) 0.210(19) Uani 0.20 1 d PU
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'
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
O6 Pb1 O1 85.20(11) 5_585 .
O6 Pb1 O2 78.26(11) 5_585 .
O1 Pb1 O2 51.54(9) . .
O6 Pb1 O8 80.39(10) 5_585 .
O1 Pb1 O8 128.63(10) . .
O2 Pb1 O8 77.23(9) . .
C1 O1 Pb1 94.5(2) . .
C1 O2 Pb1 92.4(2) . .
C14 O6 Pb1 106.6(3) . 5_585
N4 O8 Pb1 125.7(2) . .
C8 N1 C5 128.7(4) . .
C8 N1 H1A 115.7 . .
C5 N1 H1A 115.7 . .
O4 N2 C12 120.9(3) . .
O4 N2 C11 119.2(3) . .
C12 N2 C11 119.9(4) . .
C21 N3 C18 126.8(5) . .
C21 N3 H3A 116.6 . .
C18 N3 H3A 116.6 . .
O8 N4 C24 120.0(3) . .
O8 N4 C25 118.9(4) . .
C24 N4 C25 121.2(4) . .
O2 C1 O1 121.6(4) . .
O2 C1 C2 119.9(4) . .
O1 C1 C2 118.5(4) . .
C7 C2 C3 119.2(4) . .
C7 C2 C1 120.6(4) . .
C3 C2 C1 120.2(4) . .
C2 C3 C4 119.8(4) . .
C2 C3 H3B 120.1 . .
C4 C3 H3B 120.1 . .
C5 C4 C3 120.8(4) . .
C5 C4 H4A 119.6 . .
C3 C4 H4A 119.6 . .
C4 C5 C6 119.5(4) . .
C4 C5 N1 117.1(4) . .
C6 C5 N1 123.4(4) . .
C7 C6 C5 118.8(4) . .
C7 C6 H6A 120.6 . .
C5 C6 H6A 120.6 . .
C2 C7 C6 122.0(4) . .
C2 C7 H7A 119.0 . .
C6 C7 H7A 119.0 . .
O3 C8 N1 123.5(5) . .
O3 C8 C9 119.9(5) . .
N1 C8 C9 116.5(4) . .
C13 C9 C10 116.9(4) . .
C13 C9 C8 118.1(4) . .
C10 C9 C8 124.9(4) . .
C11 C10 C9 120.3(4) . .
C11 C10 H10A 119.8 . .
C9 C10 H10A 119.8 . .
N2 C11 C10 120.6(4) . .
N2 C11 H11A 119.7 . .
C10 C11 H11A 119.7 . .
N2 C12 C13 120.6(4) . .
N2 C12 H12A 119.7 . .
C13 C12 H12A 119.7 . .
C12 C13 C9 121.7(4) . .
C12 C13 H13A 119.2 . .
C9 C13 H13A 119.2 . .
O5 C14 O6 124.5(4) . .
O5 C14 C15 120.1(4) . .
O6 C14 C15 115.4(4) . .
C20 C15 C16 118.8(4) . .
C20 C15 C14 120.7(4) . .
C16 C15 C14 120.6(5) . .
C15 C16 C17 121.5(5) . .
C15 C16 H16A 119.3 . .
C17 C16 H16A 119.3 . .
C16 C17 C18 119.2(6) . .
C16 C17 H17A 120.4 . .
C18 C17 H17A 120.4 . .
C19 C18 C17 119.7(4) . .
C19 C18 N3 116.9(5) . .
C17 C18 N3 123.4(5) . .
C20 C19 C18 120.0(5) . .
C20 C19 H19A 120.0 . .
C18 C19 H19A 120.0 . .
C15 C20 C19 120.9(5) . .
C15 C20 H20A 119.5 . .
C19 C20 H20A 119.5 . .
O7 C21 N3 123.5(5) . .
O7 C21 C22 120.0(5) . .
N3 C21 C22 116.4(5) . .
C23 C22 C26 117.9(4) . .
C23 C22 C21 117.9(5) . .
C26 C22 C21 124.2(4) . .
C24 C23 C22 120.8(5) . .
C24 C23 H23A 119.6 . .
C22 C23 H23A 119.6 . .
N4 C24 C23 120.5(4) . .
N4 C24 H24A 119.8 . .
C23 C24 H24A 119.8 . .
N4 C25 C26 119.5(4) . .
N4 C25 H25A 120.3 . .
C26 C25 H25A 120.3 . .
C25 C26 C22 119.9(4) . .
C25 C26 H26A 120.0 . .
C22 C26 H26A 120.0 . .
C28 C27 C32 120.0 . .
C28 C27 H27A 120.0 . .
C32 C27 H27A 120.0 . .
C27 C28 C29 120.0 . .
C27 C28 H28A 120.0 . .
C29 C28 H28A 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 H29A 120.0 . .
C28 C29 H29A 120.0 . .
C29 C30 C31 120.0 . .
C29 C30 H30A 120.0 . .
C31 C30 H30A 120.0 . .
C32 C31 C30 120.0 . .
C32 C31 H31A 120.0 . .
C30 C31 H31A 120.0 . .
C31 C32 C27 120.0 . .
C31 C32 H32A 120.0 . .
C27 C32 H32A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O6 2.423(3) 5_585
Pb1 O1 2.508(3) .
Pb1 O2 2.556(3) .
Pb1 O8 2.647(3) .
O1 C1 1.264(5) .
O2 C1 1.260(5) .
O3 C8 1.209(6) .
O4 N2 1.316(4) .
O5 C14 1.245(6) .
O6 C14 1.271(6) .
O6 Pb1 2.423(3) 5_585
O7 C21 1.195(7) .
O8 N4 1.337(4) .
N1 C8 1.349(6) .
N1 C5 1.409(6) .
N1 H1A 0.8800 .
N2 C12 1.342(6) .
N2 C11 1.349(5) .
N3 C21 1.347(7) .
N3 C18 1.416(6) .
N3 H3A 0.8800 .
N4 C24 1.344(6) .
N4 C25 1.347(5) .
C1 C2 1.507(6) .
C2 C7 1.377(6) .
C2 C3 1.388(6) .
C3 C4 1.390(6) .
C3 H3B 0.9500 .
C4 C5 1.386(6) .
C4 H4A 0.9500 .
C5 C6 1.399(6) .
C6 C7 1.385(6) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C9 1.503(6) .
C9 C13 1.373(7) .
C9 C10 1.390(6) .
C10 C11 1.384(6) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C12 C13 1.369(7) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C14 C15 1.515(6) .
C15 C20 1.384(7) .
C15 C16 1.389(7) .
C16 C17 1.396(7) .
C16 H16A 0.9500 .
C17 C18 1.398(8) .
C17 H17A 0.9500 .
C18 C19 1.395(7) .
C19 C20 1.395(6) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C21 C22 1.512(6) .
C22 C23 1.380(7) .
C22 C26 1.393(7) .
C23 C24 1.362(6) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C26 1.392(6) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C27 C28 1.3900 .
C27 C32 1.3900 .
C27 H27A 0.9500 .
C28 C29 1.3900 .
C28 H28A 0.9500 .
C29 C30 1.3900 .
C29 H29A 0.9500 .
C30 C31 1.3900 .
C30 H30A 0.9500 .
C31 C32 1.3900 .
C31 H31A 0.9500 .
C32 H32A 0.9500 .
