#------------------------------------------------------------------------------
#$Date: 2019-11-23 17:58:13 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234329 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/48/7124899.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_7124899
loop_
_publ_author_name
'Sun, Yan-Qiong'
'Wan, Fang'
'Li, Xin-Xiong'
'Lin, Jian'
'Wu, Tao'
'Zheng, Shou-Tian'
'Bu, Xianhui'
_publ_section_title
;
 A lanthanide complex for metal encapsulations and anion exchanges.
;
_journal_issue                   66
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10125
_journal_page_last               10128
_journal_paper_doi               10.1039/c6cc05404h
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C52 H48 N8 O25 Pb2'
_chemical_formula_weight         1599.36
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-25 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.886(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.777(3)
_cell_length_b                   12.3446(19)
_cell_length_c                   13.270(2)
_cell_measurement_reflns_used    10871
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.05
_cell_volume                     2728.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'R-AXIS RAPID'
_diffrn_measurement_method       dtprofit.ref
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10871
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    6.260
_exptl_absorpt_correction_T_max  0.331
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.264
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0323
_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)+(0.0761P)²+0.1869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                4106
_reflns_number_total             4771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc05404h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2728.5(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7124899
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.002189(13) 0.231849(19) 0.947058(16) 0.04054(13) Uani 1 1 d .
O1 O -0.1652(14) -1.2317(18) 1.0945(17) 0.069(6) Uani 0.50 1 d P
O1A O -0.1623(15) -1.2146(17) 1.0484(13) 0.067(5) Uani 0.50 1 d P
O2 O -0.0868(3) -1.0813(4) 1.0997(3) 0.0520(11) Uani 1 1 d .
O3 O -0.0951(3) 0.0894(4) 0.8918(3) 0.0511(11) Uani 1 1 d .
O4 O -0.1535(4) 0.2064(5) 0.9836(5) 0.0717(16) Uani 1 1 d .
O5 O -0.0382(4) -0.0305(7) 0.6375(6) 0.115(3) Uani 1 1 d .
O6 O 0.0489(4) 0.0978(5) 0.6323(4) 0.0795(16) Uani 1 1 d .
O7 O 0.0775(3) -0.0686(4) 0.6057(5) 0.0745(15) Uani 1 1 d .
O8 O -0.5051(6) -0.4127(8) 1.1224(7) 0.097(3) Uiso 0.80 1 d P
O8A O -0.548(2) -0.404(3) 1.107(3) 0.061(9) Uiso 0.15 1 d P
O9A O -0.457(4) -0.318(6) 1.101(5) 0.088(18) Uiso 0.10 1 d P
O8B O -0.5886(14) -0.335(2) 1.1039(17) 0.096(6) Uiso 0.30 1 d P
O9 O -0.5028(6) -0.2603(9) 1.0420(8) 0.076(3) Uiso 0.65 1 d P
O10 O -0.5137(4) -0.2656(5) 1.2082(5) 0.0778(18) Uani 1 1 d .
N1 N -0.5137(4) -0.3120(5) 1.1271(5) 0.0584(15) Uani 1 1 d .
N2 N 0.0291(3) 0.0007(6) 0.6254(4) 0.0562(15) Uani 1 1 d .
N3 N -0.2728(3) -0.7155(4) 1.1958(4) 0.0412(12) Uani 1 1 d .
N4 N -0.3054(3) -0.2863(4) 0.8471(4) 0.0414(12) Uani 1 1 d .
C1 C -0.1554(4) 0.1233(5) 0.9298(4) 0.0426(14) Uani 1 1 d .
C2 C -0.2074(4) -0.6771(6) 1.1597(5) 0.0495(15) Uani 1 1 d .
H2 H -0.1577 -0.7081 1.1809 0.059 Uiso 1 1 calc R
C3 C -0.3008(4) -1.1096(5) 1.1083(4) 0.0433(14) Uani 1 1 d .
H3 H -0.3085 -1.1741 1.0723 0.052 Uiso 1 1 calc R
C4 C -0.3656(4) -1.0587(6) 1.1402(5) 0.0541(16) Uani 1 1 d .
H4 H -0.4166 -1.0888 1.1274 0.065 Uiso 1 1 calc R
C5 C -0.2659(5) -0.8102(6) 1.2672(5) 0.0519(16) Uani 1 1 d .
H5A H -0.3058 -0.8035 1.3140 0.062 Uiso 1 1 calc R
H5B H -0.2133 -0.8096 1.3066 0.062 Uiso 1 1 calc R
C6 C -0.2234(3) -1.0675(5) 1.1281(4) 0.0363(12) Uani 1 1 d .
C7 C -0.3538(4) -0.9610(6) 1.1922(5) 0.0524(16) Uani 1 1 d .
H7 H -0.3973 -0.9255 1.2146 0.063 Uiso 1 1 calc R
C8 C -0.1547(4) -1.1280(5) 1.0969(4) 0.0462(15) Uani 1 1 d .
C9 C -0.2928(3) -0.4547(5) 0.9848(4) 0.0349(12) Uani 1 1 d .
C10 C -0.2122(4) -0.5931(6) 1.0921(5) 0.0491(15) Uani 1 1 d .
H10 H -0.1659 -0.5675 1.0682 0.059 Uiso 1 1 calc R
C11 C -0.3436(4) -0.6722(6) 1.1657(5) 0.0532(17) Uani 1 1 d .
H11 H -0.3888 -0.6994 1.1913 0.064 Uiso 1 1 calc R
C12 C -0.3124(4) -0.1934(6) 0.7741(5) 0.0497(15) Uani 1 1 d .
H12A H -0.3627 -0.1988 0.7301 0.060 Uiso 1 1 calc R
H12B H -0.2690 -0.1969 0.7321 0.060 Uiso 1 1 calc R
C13 C -0.3792(4) -0.0410(6) 0.8568(5) 0.0547(17) Uani 1 1 d .
H13 H -0.4279 -0.0766 0.8403 0.066 Uiso 1 1 calc R
C14 C -0.3091(4) -0.0856(5) 0.8297(4) 0.0455(15) Uani 1 1 d .
C15 C -0.3035(4) 0.1083(5) 0.9357(4) 0.0475(15) Uani 1 1 d .
H15 H -0.3012 0.1716 0.9739 0.057 Uiso 1 1 calc R
C16 C -0.2333(4) 0.0648(5) 0.9059(4) 0.0391(13) Uani 1 1 d .
C17 C -0.2857(3) -0.5457(5) 1.0590(4) 0.0357(12) Uani 1 1 d .
C18 C -0.2354(4) -0.3348(6) 0.8715(5) 0.0498(16) Uani 1 1 d .
H18 H -0.1909 -0.3121 0.8416 0.060 Uiso 1 1 calc R
C19 C -0.3705(4) -0.3184(6) 0.8896(6) 0.0573(17) Uani 1 1 d .
H19 H -0.4191 -0.2826 0.8731 0.069 Uiso 1 1 calc R
C20 C -0.2133(3) -0.9682(4) 1.1797(4) 0.0362(12) Uani 1 1 d .
H20 H -0.1624 -0.9377 1.1926 0.043 Uiso 1 1 calc R
C21 C -0.2778(4) -0.9163(5) 1.2108(4) 0.0391(13) Uani 1 1 d .
C22 C -0.3521(4) -0.5890(6) 1.0985(5) 0.0487(15) Uani 1 1 d .
H22 H -0.4029 -0.5606 1.0784 0.058 Uiso 1 1 calc R
C23 C -0.2275(4) -0.4189(6) 0.9412(5) 0.0509(16) Uani 1 1 d .
H23 H -0.1777 -0.4513 0.9584 0.061 Uiso 1 1 calc R
C24 C -0.3765(4) 0.0574(6) 0.9087(5) 0.0564(17) Uani 1 1 d .
H24 H -0.4237 0.0888 0.9252 0.068 Uiso 1 1 calc R
C25 C -0.3662(4) -0.4026(6) 0.9563(5) 0.0516(16) Uani 1 1 d .
H25 H -0.4122 -0.4256 0.9830 0.062 Uiso 1 1 calc R
C26 C -0.2367(2) -0.0329(3) 0.8537(2) 0.0410(13) Uani 1 1 d .
H26 H -0.1899 -0.0631 0.8349 0.049 Uiso 1 1 calc R
O1W O 0.0077(2) 0.1010(3) 1.1124(2) 0.0501(11) Uani 1 1 d R
O2W O -0.0194(3) 0.2431(4) 0.7585(4) 0.0560(13) Uani 1 1 d .
O3W C -0.1640(14) -0.1421(10) 0.6930(4) 0.139(9) Uiso 0.50 1 d PR
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
O3 Pb1 O2 76.49(16) . 3_547
O3 Pb1 O2W 74.21(16) . .
O2 Pb1 O2W 78.89(16) 3_547 .
O3 Pb1 O1A 125.3(4) . 3_547
O2 Pb1 O1A 48.8(4) 3_547 3_547
O2W Pb1 O1A 93.0(4) . 3_547
O3 Pb1 O1W 76.82(13) . .
O2 Pb1 O1W 77.87(13) 3_547 .
O2W Pb1 O1W 146.27(13) . .
O1A Pb1 O1W 89.8(4) 3_547 .
O3 Pb1 O4 49.76(15) . .
O2 Pb1 O4 123.39(16) 3_547 .
O2W Pb1 O4 99.09(19) . .
O1A Pb1 O4 164.0(5) 3_547 .
O1W Pb1 O4 74.29(17) . .
O1A O1 C8 71(3) . .
O1 O1A C8 79(3) . .
O1 O1A Pb1 98(4) . 3_547
C8 O1A Pb1 90.9(12) . 3_547
C8 O2 Pb1 101.0(4) . 3_547
C1 O3 Pb1 100.4(4) . .
C1 O4 Pb1 87.3(4) . .
O8A O8 N1 76(3) . .
O8A O8 O9A 112(4) . .
N1 O8 O9A 45(3) . .
O8A O8 O8B 27(3) . .
N1 O8 O8B 49.3(9) . .
O9A O8 O8B 89(3) . .
O8 O8A O8B 135(5) . .
O8 O8A N1 70(3) . .
O8B O8A N1 65(2) . .
O8 O8A O9A 46(3) . .
O8B O8A O9A 94(4) . .
N1 O8A O9A 33(2) . .
N1 O9A O8 57(3) . .
N1 O9A O9 70(4) . .
O8 O9A O9 105(5) . .
N1 O9A O8A 42(3) . .
O8 O9A O8A 21.2(16) . .
O9 O9A O8A 85(4) . .
O8A O8B N1 65(2) . .
O8A O8B O8 18(2) . .
N1 O8B O8 47.5(9) . .
N1 O9 O9A 48(3) . .
O9A N1 O10 115(4) . .
O9A N1 O8 78(4) . .
O10 N1 O8 121.5(8) . .
O9A N1 O8B 143(4) . .
O10 N1 O8B 102.2(12) . .
O8 N1 O8B 83.2(13) . .
O9A N1 O8A 105(4) . .
O10 N1 O8A 123.4(17) . .
O8 N1 O8A 33.4(17) . .
O8B N1 O8A 49.9(19) . .
O9A N1 O9 62(4) . .
O10 N1 O9 122.6(8) . .
O8 N1 O9 113.9(8) . .
O8B N1 O9 97.7(12) . .
O8A N1 O9 110.6(16) . .
O5 N2 O7 116.9(7) . .
O5 N2 O6 122.5(7) . .
O7 N2 O6 120.6(6) . .
C11 N3 C2 119.7(6) . .
C11 N3 C5 120.3(6) . .
C2 N3 C5 119.9(6) . .
C18 N4 C19 120.3(6) . .
C18 N4 C12 120.2(5) . .
C19 N4 C12 119.4(6) . .
O4 C1 O3 122.5(6) . .
O4 C1 C16 118.8(6) . .
O3 C1 C16 118.7(5) . .
N3 C2 C10 121.2(6) . .
C4 C3 C6 121.9(6) . .
C3 C4 C7 118.7(6) . .
N3 C5 C21 111.5(5) . .
C3 C6 C20 118.1(5) . .
C3 C6 C8 120.0(5) . .
C20 C6 C8 121.8(5) . .
C21 C7 C4 120.5(6) . .
O1A C8 O2 116.0(12) . .
O1A C8 O1 29.8(10) . .
O2 C8 O1 124.6(11) . .
O1A C8 C6 123.0(12) . .
O2 C8 C6 119.3(5) . .
O1 C8 C6 113.6(11) . .
C23 C9 C25 117.3(6) . .
C23 C9 C17 121.1(5) . .
C25 C9 C17 121.6(5) . .
C2 C10 C17 120.5(6) . .
N3 C11 C22 121.7(6) . .
N4 C12 C14 111.2(5) . .
C14 C13 C24 119.8(6) . .
C26 C14 C13 120.2(6) . .
C26 C14 C12 120.3(6) . .
C13 C14 C12 119.4(6) . .
C24 C15 C16 120.3(6) . .
C26 C16 C15 119.3(5) . .
C26 C16 C1 120.6(5) . .
C15 C16 C1 120.1(6) . .
C10 C17 C22 116.1(6) . .
C10 C17 C9 121.7(5) . .
C22 C17 C9 122.2(5) . .
N4 C18 C23 120.9(6) . .
N4 C19 C25 121.0(6) . .
C21 C20 C6 120.3(5) . .
C20 C21 C7 120.3(6) . .
C20 C21 C5 119.7(6) . .
C7 C21 C5 119.9(6) . .
C11 C22 C17 120.8(6) . .
C9 C23 C18 120.4(6) . .
C15 C24 C13 119.8(6) . .
C19 C25 C9 120.1(6) . .
C14 C26 C16 120.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O3 2.451(4) .
Pb1 O2 2.463(4) 3_547
Pb1 O2W 2.489(5) .
Pb1 O1A 2.69(2) 3_547
Pb1 O1W 2.718(3) .
Pb1 O4 2.732(6) .
O1 O1A 0.65(2) .
O1 C8 1.29(2) .
O1A C8 1.25(2) .
O1A Pb1 2.69(2) 3_547
O2 C8 1.273(8) .
O2 Pb1 2.463(4) 3_547
O3 C1 1.256(7) .
O4 C1 1.248(8) .
O5 N2 1.222(8) .
O6 N2 1.246(8) .
O7 N2 1.229(8) .
O8 O8A 0.73(4) .
O8 N1 1.254(12) .
O8 O9A 1.47(7) .
O8 O8B 1.69(3) .
O8A O8B 1.09(4) .
O8A N1 1.29(4) .
O8A O9A 1.87(8) .
O9A N1 1.06(7) .
O9A O9 1.25(7) .
O8B N1 1.29(2) .
O9 N1 1.328(12) .
O10 N1 1.219(9) .
N3 C11 1.320(8) .
N3 C2 1.336(8) .
N3 C5 1.501(8) .
N4 C18 1.324(9) .
N4 C19 1.347(9) .
N4 C12 1.497(9) .
C1 C16 1.492(8) .
C2 C10 1.367(9) .
C3 C4 1.366(9) .
C3 C6 1.394(8) .
C4 C7 1.392(11) .
C5 C21 1.510(9) .
C6 C20 1.404(8) .
C6 C8 1.473(8) .
C7 C21 1.384(9) .
C9 C23 1.372(8) .
C9 C25 1.400(8) .
C9 C17 1.489(8) .
C10 C17 1.387(8) .
C11 C22 1.357(9) .
C12 C14 1.519(10) .
C13 C14 1.384(9) .
C13 C24 1.395(11) .
C14 C26 1.380(7) .
C15 C24 1.386(9) .
C15 C16 1.394(8) .
C16 C26 1.388(7) .
C17 C22 1.394(8) .
C18 C23 1.386(9) .
C19 C25 1.362(10) .
C20 C21 1.363(8) .
