#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:14:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179237 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/57/4315717.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_4315717
loop_
_publ_author_name
'Woo Ram Lee'
'Dae Won Ryu'
'Jin Wuk Lee'
'Jung Hee Yoon'
'Eui Kwan Koh'
'Chang Seop Hong'
_publ_section_title
;
 Microporous Lanthanide-Organic Frameworks with Open Metal Sites:
 Unexpected Sorption Propensity and Multifunctional Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4723
_journal_page_last               4725
_journal_paper_doi               10.1021/ic902182x
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C24 H19 N Nd O8 P'
_chemical_formula_weight         624.61
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.0570(10)
_cell_angle_beta                 71.5280(10)
_cell_angle_gamma                66.4560(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7298(3)
_cell_length_b                   11.9079(4)
_cell_length_c                   14.7678(4)
_cell_measurement_reflns_used    8344
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.205
_cell_measurement_theta_min      2.1265
_cell_volume                     1610.92(8)
_computing_cell_refinement       'Bruker SMART APEXII'
_computing_data_collection       'Bruker SMART APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25284
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_T_max  0.8445
_exptl_absorpt_correction_T_min  0.5350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless(blue)
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triclinc
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.211
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         7548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0345
_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)+(0.0853P)²+1.5473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                6952
_reflns_number_total             7548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902182x_si_001.cif
_cod_data_source_block           squeezed
_cod_database_code               4315717
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd -0.014953(18) 0.549450(15) 0.628288(13) 0.01519(9) Uani 1 1 d . . .
P1 P 0.14072(10) 0.71810(9) 0.72648(7) 0.01700(19) Uani 1 1 d . . .
O2 O 0.0489(3) 0.4187(3) 0.7854(2) 0.0242(6) Uani 1 1 d . . .
O6 O 0.2387(3) 0.4339(3) 0.5947(2) 0.0225(6) Uani 1 1 d . . .
O4 O 0.0724(3) 0.6799(3) 0.4807(2) 0.0229(6) Uani 1 1 d . . .
O3 O -0.1734(3) 0.5404(3) 0.8003(2) 0.0272(6) Uani 1 1 d . . .
O5 O 0.0425(3) 0.6515(3) 0.3462(2) 0.0262(6) Uani 1 1 d . . .
C10 C 0.1284(4) 0.6657(4) 0.8544(3) 0.0220(8) Uani 1 1 d . . .
C3 C 0.4839(4) 0.6415(4) 0.5086(3) 0.0211(7) Uani 1 1 d . . .
H3 H 0.5023 0.6374 0.4422 0.025 Uiso 1 1 calc R . .
C7 C 0.0760(4) 0.8865(3) 0.7013(3) 0.0188(7) Uani 1 1 d . . .
C1 C 0.3210(4) 0.6750(3) 0.6621(3) 0.0198(7) Uani 1 1 d . . .
C8 C -0.0151(4) 0.9449(4) 0.6396(3) 0.0247(8) Uani 1 1 d . . .
H8 H -0.0498 0.8972 0.6186 0.030 Uiso 1 1 calc R . .
C2 C 0.3481(4) 0.6676(4) 0.5647(3) 0.0197(7) Uani 1 1 d . . .
H2 H 0.2737 0.6804 0.5368 0.024 Uiso 1 1 calc R . .
C4 C 0.5940(4) 0.6210(3) 0.5500(3) 0.0200(7) Uani 1 1 d . . .
C11 C 0.0276(5) 0.7430(5) 0.9173(3) 0.0356(11) Uani 1 1 d . . .
H11 H -0.0278 0.8247 0.8925 0.043 Uiso 1 1 calc R . .
C5 C 0.5664(4) 0.6289(4) 0.6472(3) 0.0262(8) Uani 1 1 d . . .
H5 H 0.6409 0.6147 0.6754 0.031 Uiso 1 1 calc R . .
C6 C 0.4297(5) 0.6575(5) 0.7032(3) 0.0284(9) Uani 1 1 d . . .
H6 H 0.4106 0.6651 0.7689 0.034 Uiso 1 1 calc R . .
C9 C 0.1226(5) 0.9563(4) 0.7358(3) 0.0294(9) Uani 1 1 d . . .
H9 H 0.1848 0.9159 0.7782 0.035 Uiso 1 1 calc R . .
C18 C -0.0927(4) 0.4202(4) 0.9457(3) 0.0232(8) Uani 1 1 d . . .
C20 C -0.0702(4) 0.4628(4) 0.8374(3) 0.0240(8) Uani 1 1 d . . .
C17 C -0.1926(4) 0.4968(4) 1.0085(3) 0.0274(8) Uani 1 1 d . . .
H17 H -0.2497 0.5775 0.9834 0.033 Uiso 1 1 calc R . .
C19 C -0.0095(5) 0.3019(4) 0.9826(3) 0.0333(10) Uani 1 1 d . . .
H19 H 0.0606 0.2509 0.9392 0.040 Uiso 1 1 calc R . .
O7 O 0.1594(3) 0.4229(3) 0.4775(2) 0.0232(6) Uani 1 1 d . . .
C14 C 0.0086(4) 0.8563(4) 0.3585(3) 0.0200(7) Uani 1 1 d . . .
C13 C 0.0554(4) 0.9269(4) 0.3914(3) 0.0236(8) Uani 1 1 d . . .
H13 H 0.1154 0.8870 0.4353 0.028 Uiso 1 1 calc R . .
C15 C -0.0771(5) 0.9133(4) 0.2927(3) 0.0274(9) Uani 1 1 d . . .
H15 H -0.1046 0.8644 0.2672 0.033 Uiso 1 1 calc R . .
C16 C 0.0449(4) 0.7176(3) 0.3978(3) 0.0185(7) Uani 1 1 d . . .
C21 C 0.2606(4) 0.4127(4) 0.5110(3) 0.0211(7) Uani 1 1 d . . .
O1 O 0.0609(3) 0.6703(3) 0.6889(2) 0.0225(6) Uani 1 1 d . . .
C12 C 0.2088(4) 0.5452(4) 0.8910(3) 0.0274(9) Uani 1 1 d . . .
H12 H 0.2744 0.4918 0.8477 0.033 Uiso 1 1 calc R . .
O1S O -0.2020(3) 0.7583(3) 0.6303(3) 0.0349(7) Uani 1 1 d . . .
C1S C -0.2983(8) 0.8286(7) 0.6691(7) 0.080(3) Uani 1 1 d . . .
H1S H -0.3292 0.8044 0.7372 0.095 Uiso 1 1 calc R . .
N1S N -0.3732(7) 0.9442(6) 0.6262(6) 0.089(2) Uani 1 1 d . . .
C2S C -0.3297(10) 0.9883(11) 0.5226(8) 0.103(3) Uani 1 1 d . . .
H2S1 H -0.2682 1.0358 0.5117 0.154 Uiso 1 1 calc R . .
H2S2 H -0.4122 1.0421 0.4965 0.154 Uiso 1 1 calc R . .
H2S3 H -0.2795 0.9168 0.4897 0.154 Uiso 1 1 calc R . .
C3S C -0.4980(15) 1.0238(14) 0.6807(13) 0.191(9) Uani 1 1 d . . .
H3S1 H -0.5771 1.0429 0.6524 0.286 Uiso 1 1 calc R . .
H3S2 H -0.4845 1.1015 0.6781 0.286 Uiso 1 1 calc R . .
H3S3 H -0.5171 0.9810 0.7485 0.286 Uiso 1 1 calc 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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
_geom_angle_publ_flag
O1 Nd1 O7 139.89(10) . 2_566 ?
O1 Nd1 O5 144.89(10) . 2_566 ?
O7 Nd1 O5 74.01(10) 2_566 2_566 ?
O1 Nd1 O4 77.20(10) . . ?
O7 Nd1 O4 77.05(10) 2_566 . ?
O5 Nd1 O4 130.99(10) 2_566 . ?
O1 Nd1 O6 80.37(10) . . ?
O7 Nd1 O6 122.74(10) 2_566 . ?
O5 Nd1 O6 85.91(10) 2_566 . ?
O4 Nd1 O6 77.60(10) . . ?
O1 Nd1 O1S 73.13(10) . . ?
O7 Nd1 O1S 71.26(10) 2_566 . ?
O5 Nd1 O1S 127.66(11) 2_566 . ?
O4 Nd1 O1S 76.39(11) . . ?
O6 Nd1 O1S 146.20(10) . . ?
O1 Nd1 O2 74.12(10) . . ?
O7 Nd1 O2 140.89(10) 2_566 . ?
O5 Nd1 O2 70.90(10) 2_566 . ?
O4 Nd1 O2 140.59(10) . . ?
O6 Nd1 O2 71.47(9) . . ?
O1S Nd1 O2 119.07(11) . . ?
O1 Nd1 O3 81.22(10) . . ?
O7 Nd1 O3 105.41(10) 2_566 . ?
O5 Nd1 O3 79.59(10) 2_566 . ?
O4 Nd1 O3 146.88(10) . . ?
O6 Nd1 O3 123.11(9) . . ?
O1S Nd1 O3 73.47(11) . . ?
O2 Nd1 O3 51.75(9) . . ?
O1 Nd1 O7 120.96(9) . . ?
O7 Nd1 O7 73.54(10) 2_566 . ?
O5 Nd1 O7 69.13(10) 2_566 . ?
O4 Nd1 O7 65.15(9) . . ?
O6 Nd1 O7 49.23(9) . . ?
O1S Nd1 O7 132.36(10) . . ?
O2 Nd1 O7 108.53(9) . . ?
O3 Nd1 O7 147.85(9) . . ?
O1 Nd1 C20 75.12(11) . . ?
O7 Nd1 C20 126.42(11) 2_566 . ?
O5 Nd1 C20 74.65(11) 2_566 . ?
O4 Nd1 C20 152.31(10) . . ?
O6 Nd1 C20 96.85(11) . . ?
O1S Nd1 C20 96.23(12) . . ?
O2 Nd1 C20 25.53(11) . . ?
O3 Nd1 C20 26.27(11) . . ?
O7 Nd1 C20 130.70(10) . . ?
O1 Nd1 C21 98.70(10) . . ?
O7 Nd1 C21 98.41(10) 2_566 . ?
O5 Nd1 C21 79.86(11) 2_566 . ?
O4 Nd1 C21 66.24(10) . . ?
O6 Nd1 C21 24.46(10) . . ?
O1S Nd1 C21 142.61(11) . . ?
O2 Nd1 C21 91.99(10) . . ?
O3 Nd1 C21 142.65(10) . . ?
O7 Nd1 C21 25.25(9) . . ?
C20 Nd1 C21 117.30(11) . . ?
O1 P1 C10 112.82(18) . . ?
O1 P1 C1 110.51(18) . . ?
C10 P1 C1 109.95(18) . . ?
O1 P1 C7 109.62(17) . . ?
C10 P1 C7 108.52(18) . . ?
C1 P1 C7 105.10(18) . . ?
C20 O2 Nd1 94.7(2) . . ?
C21 O6 Nd1 101.6(2) . . ?
C16 O4 Nd1 132.4(2) . . ?
C20 O3 Nd1 91.4(2) . . ?
C16 O5 Nd1 136.9(2) . 2_566 ?
C11 C10 C12 120.5(4) . . ?
C11 C10 P1 118.6(3) . . ?
C12 C10 P1 120.6(3) . . ?
C2 C3 C4 120.2(4) . . ?
C8 C7 C9 120.5(4) . . ?
C8 C7 P1 117.2(3) . . ?
C9 C7 P1 122.1(3) . . ?
C6 C1 C2 120.3(4) . . ?
C6 C1 P1 123.2(3) . . ?
C2 C1 P1 116.4(3) . . ?
C13 C8 C7 119.7(4) 2_576 . ?
C3 C2 C1 119.8(3) . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 C21 121.4(3) . 2_666 ?
C3 C4 C21 118.8(3) . 2_666 ?
C19 C11 C10 118.8(4) 2_567 . ?
C4 C5 C6 120.1(4) . . ?
C5 C6 C1 119.7(4) . . ?
C7 C9 C15 119.5(4) . 2_576 ?
C17 C18 C19 120.1(4) . . ?
C17 C18 C20 121.3(4) . . ?
C19 C18 C20 118.6(4) . . ?
O2 C20 O3 121.9(4) . . ?
O2 C20 C18 118.6(4) . . ?
O3 C20 C18 119.5(4) . . ?
O2 C20 Nd1 59.7(2) . . ?
O3 C20 Nd1 62.3(2) . . ?
C18 C20 Nd1 177.0(3) . . ?
C18 C17 C12 119.7(4) . 2_567 ?
C18 C19 C11 120.9(4) . 2_567 ?
C21 O7 Nd1 163.8(3) . 2_566 ?
C21 O7 Nd1 86.1(2) . . ?
Nd1 O7 Nd1 106.46(10) 2_566 . ?
C13 C14 C15 120.3(4) . . ?
C13 C14 C16 120.1(3) . . ?
C15 C14 C16 119.6(3) . . ?
C8 C13 C14 120.4(4) 2_576 . ?
C14 C15 C9 119.4(4) . 2_576 ?
O5 C16 O4 126.3(3) . . ?
O5 C16 C14 117.5(3) . . ?
O4 C16 C14 116.2(3) . . ?
O6 C21 O7 120.8(4) . . ?
O6 C21 C4 119.1(3) . 2_666 ?
O7 C21 C4 120.1(4) . 2_666 ?
O6 C21 Nd1 53.97(19) . . ?
O7 C21 Nd1 68.6(2) . . ?
C4 C21 Nd1 163.0(3) 2_666 . ?
P1 O1 Nd1 165.70(18) . . ?
C10 C12 C17 120.0(4) . 2_567 ?
C1S O1S Nd1 152.1(5) . . ?
O1S C1S N1S 126.0(8) . . ?
C1S N1S C3S 121.9(10) . . ?
C1S N1S C2S 119.9(7) . . ?
C3S N1S C2S 118.3(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O1 2.385(3) . ?
Nd1 O7 2.404(3) 2_566 ?
Nd1 O5 2.434(3) 2_566 ?
Nd1 O4 2.437(3) . ?
Nd1 O6 2.469(3) . ?
Nd1 O1S 2.496(3) . ?
Nd1 O2 2.515(3) . ?
Nd1 O3 2.570(3) . ?
Nd1 O7 2.791(3) . ?
Nd1 C20 2.902(4) . ?
Nd1 C21 2.991(4) . ?
P1 O1 1.496(3) . ?
P1 C10 1.787(4) . ?
P1 C1 1.799(4) . ?
P1 C7 1.805(4) . ?
O2 C20 1.255(5) . ?
O6 C21 1.264(5) . ?
O4 C16 1.261(5) . ?
O3 C20 1.285(5) . ?
O5 C16 1.257(5) . ?
O5 Nd1 2.434(3) 2_566 ?
C10 C11 1.396(6) . ?
C10 C12 1.396(6) . ?
C3 C2 1.389(5) . ?
C3 C4 1.403(5) . ?
C7 C8 1.386(5) . ?
C7 C9 1.393(5) . ?
C1 C6 1.397(6) . ?
C1 C2 1.397(5) . ?
C8 C13 1.385(6) 2_576 ?
C4 C5 1.395(6) . ?
C4 C21 1.492(5) 2_666 ?
C11 C19 1.395(6) 2_567 ?
C5 C6 1.396(6) . ?
C9 C15 1.404(6) 2_576 ?
C18 C17 1.387(6) . ?
C18 C19 1.391(6) . ?
C18 C20 1.502(6) . ?
C17 C12 1.399(6) 2_567 ?
C19 C11 1.395(6) 2_567 ?
O7 C21 1.279(5) . ?
O7 Nd1 2.404(3) 2_566 ?
C14 C13 1.387(5) . ?
C14 C15 1.391(6) . ?
C14 C16 1.512(5) . ?
C13 C8 1.385(6) 2_576 ?
C15 C9 1.404(6) 2_576 ?
C21 C4 1.492(5) 2_666 ?
C12 C17 1.399(6) 2_567 ?
O1S C1S 1.145(8) . ?
C1S N1S 1.368(11) . ?
N1S C3S 1.444(12) . ?
N1S C2S 1.452(12) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.028 0.008 0.000 541.6 16.2
