#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:22:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179243 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316393.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_4316393
loop_
_publ_author_name
'Haiyan He'
'Daqiang Yuan'
'Huiqing Ma'
'Daofeng Sun'
'Guoqing Zhang'
'Hong-Cai Zhou'
_publ_section_title
;
 Control over Interpenetration in Lanthanide-Organic Frameworks: Synthetic
 Strategy and Gas-Adsorption Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7605
_journal_page_last               7607
_journal_paper_doi               10.1021/ic100822s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'2(C24 H14 Er N2 O6), 2(C0.50 H2 O0.50), C H4 O'
_chemical_formula_sum            'C50 H39 Er2 N4 O14'
_chemical_formula_weight         1254.37
_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                99.7550(10)
_cell_angle_beta                 110.2450(10)
_cell_angle_gamma                107.7930(10)
_cell_formula_units_Z            1
_cell_length_a                   10.0691(6)
_cell_length_b                   10.9491(7)
_cell_length_c                   13.2211(8)
_cell_measurement_reflns_used    4412
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      2.41
_cell_volume                     1238.82(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.942
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7328
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    3.433
_exptl_absorpt_correction_T_max  0.8471
_exptl_absorpt_correction_T_min  0.6269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             615
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.539
_refine_diff_density_min         -1.790
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5356
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0382
_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)+(0.0345P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                4382
_reflns_number_total             5356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100822s_si_002_3.cif
_cod_data_source_block           Complex3
_cod_database_code               4316393
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
Er1 Er 0.15495(3) 0.70649(2) 0.195820(19) 0.02364(9) Uani 1 1 d . . .
O1 O -0.0912(4) 0.5596(4) 0.0959(3) 0.0357(10) Uani 1 1 d . . .
O2 O -0.2195(5) 0.4070(4) -0.0741(3) 0.0330(9) Uani 1 1 d . . .
O3 O 0.0117(5) 0.8337(4) 0.2382(3) 0.0392(11) Uani 1 1 d . . .
O4 O 0.1762(5) 0.8017(5) 0.3804(3) 0.0453(12) Uani 1 1 d . . .
O5 O 0.1808(5) 0.5376(4) 0.2824(3) 0.0340(9) Uani 1 1 d . . .
O6 O 0.3940(5) 0.7090(4) 0.3206(3) 0.0322(9) Uani 1 1 d . . .
O7 O 0.608(5) 1.132(4) 0.052(4) 0.38(2) Uiso 0.50 1 d P . .
H7 H 0.6836 1.1345 0.1044 0.457 Uiso 0.50 1 d PR . .
O8 O 0.954(2) 1.4536(19) 0.4486(15) 0.158(8) Uiso 0.50 1 d PD . .
H8 H 0.9659 1.3898 0.4128 0.190 Uiso 0.50 1 d PR . .
N1 N 0.1085(6) 0.8040(5) 0.0371(4) 0.0343(12) Uani 1 1 d . . .
N2 N 0.3317(6) 0.9432(5) 0.2458(4) 0.0359(12) Uani 1 1 d . . .
C1 C -0.2134(6) 0.4857(5) 0.0099(5) 0.0259(12) Uani 1 1 d . . .
C2 C -0.3628(6) 0.4920(5) 0.0048(4) 0.0238(11) Uani 1 1 d . . .
C3 C -0.3664(6) 0.5714(6) 0.0968(5) 0.0296(13) Uani 1 1 d . . .
H3A H -0.2761 0.6195 0.1626 0.036 Uiso 1 1 calc R . .
C4 C -0.4969(6) 0.4203(6) -0.0917(5) 0.0302(13) Uani 1 1 d . . .
H4A H -0.4960 0.3662 -0.1537 0.036 Uiso 1 1 calc R . .
C5 C 0.0771(8) 0.8515(6) 0.3433(5) 0.0367(15) Uani 1 1 d . . .
C6 C 0.0383(7) 0.9294(6) 0.4243(4) 0.0367(15) Uani 1 1 d D . .
C7 C -0.0960(9) 0.9496(8) 0.3878(5) 0.057(2) Uani 1 1 d . . .
H7A H -0.1625 0.9156 0.3111 0.068 Uiso 1 1 calc R . .
C8 C 0.1343(8) 0.9810(8) 0.5376(5) 0.058(2) Uani 1 1 d D . .
H8A H 0.2263 0.9689 0.5643 0.070 Uiso 1 1 calc R . .
C9 C 0.3261(7) 0.6010(6) 0.3362(4) 0.0263(12) Uani 1 1 d . . .
C10 C 0.4159(7) 0.5475(6) 0.4209(4) 0.0303(13) Uani 1 1 d . . .
C11 C 0.3404(7) 0.4461(6) 0.4554(5) 0.0328(13) Uani 1 1 d . . .
H11A H 0.2334 0.4097 0.4254 0.039 Uiso 1 1 calc R . .
C12 C 0.5756(7) 0.6013(6) 0.4649(5) 0.0323(13) Uani 1 1 d . . .
H12A H 0.6262 0.6689 0.4412 0.039 Uiso 1 1 calc R . .
C13 C 0.0111(9) 0.7349(7) -0.0690(5) 0.0511(19) Uani 1 1 d . . .
H13A H -0.0361 0.6419 -0.0864 0.061 Uiso 1 1 calc R . .
C14 C -0.0264(11) 0.7895(8) -0.1563(6) 0.069(3) Uani 1 1 d . . .
H14A H -0.0980 0.7349 -0.2291 0.083 Uiso 1 1 calc R . .
C15 C 0.0441(11) 0.9260(8) -0.1332(7) 0.075(3) Uani 1 1 d . . .
H15A H 0.0217 0.9661 -0.1902 0.090 Uiso 1 1 calc R . .
C16 C 0.1507(10) 1.0040(7) -0.0222(6) 0.064(2) Uani 1 1 d . . .
C17 C 0.2277(11) 1.1459(8) 0.0096(7) 0.078(3) Uani 1 1 d . . .
H17A H 0.2042 1.1903 -0.0440 0.093 Uiso 1 1 calc R . .
C18 C 0.3361(12) 1.2190(8) 0.1178(7) 0.083(3) Uani 1 1 d . . .
H18A H 0.3855 1.3119 0.1365 0.100 Uiso 1 1 calc R . .
C19 C 0.3738(10) 1.1542(7) 0.2017(6) 0.062(2) Uani 1 1 d . . .
C20 C 0.4900(10) 1.2226(7) 0.3123(6) 0.062(2) Uani 1 1 d . . .
H20A H 0.5429 1.3156 0.3353 0.074 Uiso 1 1 calc R . .
C21 C 0.5241(9) 1.1512(7) 0.3852(6) 0.055(2) Uani 1 1 d . . .
H21A H 0.6014 1.1947 0.4584 0.066 Uiso 1 1 calc R . .
C22 C 0.4415(8) 1.0118(7) 0.3490(5) 0.0445(17) Uani 1 1 d . . .
H22A H 0.4652 0.9646 0.4003 0.053 Uiso 1 1 calc R . .
C23 C 0.2958(8) 1.0131(7) 0.1721(6) 0.0467(17) Uani 1 1 d . . .
C24 C 0.1788(8) 0.9381(7) 0.0580(5) 0.0482(18) Uani 1 1 d . . .
C25 C 0.5000 1.0000 0.0000 0.30(2) Uiso 1 2 d S . .
C26 C 0.898(3) 1.520(2) 0.383(2) 0.126(9) Uiso 0.50 1 d PD . .
H26A H 0.9278 1.6110 0.4276 0.189 Uiso 0.50 1 calc PR . .
H26B H 0.7875 1.4767 0.3464 0.189 Uiso 0.50 1 calc PR . .
H26C H 0.9372 1.5220 0.3262 0.189 Uiso 0.50 1 calc 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'
Er Er -0.2586 4.9576 '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'
H H 0.0000 0.0000 '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 Er1 O2 88.96(14) . 2_565 ?
O1 Er1 O5 84.15(15) . . ?
O2 Er1 O5 82.32(14) 2_565 . ?
O1 Er1 O6 138.36(14) . . ?
O2 Er1 O6 78.16(13) 2_565 . ?
O5 Er1 O6 55.16(14) . . ?
O1 Er1 O4 105.60(16) . . ?
O2 Er1 O4 153.63(14) 2_565 . ?
O5 Er1 O4 77.57(14) . . ?
O6 Er1 O4 76.40(13) . . ?
O1 Er1 O3 76.97(14) . . ?
O2 Er1 O3 152.04(14) 2_565 . ?
O5 Er1 O3 119.35(14) . . ?
O6 Er1 O3 127.94(13) . . ?
O4 Er1 O3 54.30(13) . . ?
O1 Er1 N2 143.64(16) . . ?
O2 Er1 N2 103.26(16) 2_565 . ?
O5 Er1 N2 130.94(15) . . ?
O6 Er1 N2 77.99(15) . . ?
O4 Er1 N2 78.10(16) . . ?
O3 Er1 N2 76.64(16) . . ?
O1 Er1 N1 85.40(16) . . ?
O2 Er1 N1 75.31(15) 2_565 . ?
O5 Er1 N1 155.43(14) . . ?
O6 Er1 N1 127.58(16) . . ?
O4 Er1 N1 126.76(15) . . ?
O3 Er1 N1 79.52(15) . . ?
N2 Er1 N1 65.54(16) . . ?
O1 Er1 C9 111.66(16) . . ?
O2 Er1 C9 80.02(14) 2_565 . ?
O5 Er1 C9 27.73(15) . . ?
O6 Er1 C9 27.47(15) . . ?
O4 Er1 C9 74.23(14) . . ?
O3 Er1 C9 127.55(14) . . ?
N2 Er1 C9 104.20(17) . . ?
N1 Er1 C9 149.72(17) . . ?
O1 Er1 C5 91.54(17) . . ?
O2 Er1 C5 178.55(16) 2_565 . ?
O5 Er1 C5 99.08(16) . . ?
O6 Er1 C5 102.33(16) . . ?
O4 Er1 C5 27.23(16) . . ?
O3 Er1 C5 27.07(15) . . ?
N2 Er1 C5 75.56(18) . . ?
N1 Er1 C5 103.37(17) . . ?
C9 Er1 C5 101.05(16) . . ?
C1 O1 Er1 157.6(4) . . ?
C1 O2 Er1 163.2(4) . 2_565 ?
C5 O3 Er1 92.4(3) . . ?
C5 O4 Er1 93.4(3) . . ?
C9 O5 Er1 92.4(3) . . ?
C9 O6 Er1 91.6(3) . . ?
C25 O7 H7 109.5 . . ?
C26 O8 O8 105(2) . 2_786 ?
C26 O8 H8 112.0 . . ?
O8 O8 H8 130.9 2_786 . ?
C13 N1 C24 115.5(5) . . ?
C13 N1 Er1 124.6(4) . . ?
C24 N1 Er1 119.8(4) . . ?
C22 N2 C23 117.9(5) . . ?
C22 N2 Er1 122.5(4) . . ?
C23 N2 Er1 118.3(4) . . ?
O1 C1 O2 124.0(5) . . ?
O1 C1 C2 118.8(5) . . ?
O2 C1 C2 117.2(5) . . ?
C4 C2 C3 119.3(5) . . ?
C4 C2 C1 120.2(5) . . ?
C3 C2 C1 120.5(5) . . ?
C4 C3 C2 120.7(5) 2_465 . ?
C4 C3 H3A 119.6 2_465 . ?
C2 C3 H3A 119.6 . . ?
C2 C4 C3 120.0(5) . 2_465 ?
C2 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 2_465 . ?
O3 C5 O4 119.9(5) . . ?
O3 C5 C6 120.6(5) . . ?
O4 C5 C6 119.5(5) . . ?
O3 C5 Er1 60.6(3) . . ?
O4 C5 Er1 59.4(3) . . ?
C6 C5 Er1 178.8(4) . . ?
C8 C6 C7 118.2(5) . . ?
C8 C6 C5 121.0(5) . . ?
C7 C6 C5 120.8(5) . . ?
C6 C7 C8 121.2(6) . 2_576 ?
C6 C7 H7A 119.4 . . ?
C8 C7 H7A 119.4 2_576 . ?
C6 C8 C7 120.6(6) . 2_576 ?
C6 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 2_576 . ?
O6 C9 O5 120.7(5) . . ?
O6 C9 C10 120.2(5) . . ?
O5 C9 C10 119.1(5) . . ?
O6 C9 Er1 60.9(3) . . ?
O5 C9 Er1 59.9(3) . . ?
C10 C9 Er1 175.1(4) . . ?
C11 C10 C12 120.1(5) . . ?
C11 C10 C9 120.4(5) . . ?
C12 C10 C9 119.5(5) . . ?
C10 C11 C12 120.0(5) . 2_666 ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 2_666 . ?
C10 C12 C11 119.9(6) . 2_666 ?
C10 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 2_666 . ?
N1 C13 C14 125.3(7) . . ?
N1 C13 H13A 117.4 . . ?
C14 C13 H13A 117.4 . . ?
C15 C14 C13 118.5(7) . . ?
C15 C14 H14A 120.8 . . ?
C13 C14 H14A 120.8 . . ?
C14 C15 C16 118.6(7) . . ?
C14 C15 H15A 120.7 . . ?
C16 C15 H15A 120.7 . . ?
C24 C16 C15 117.6(7) . . ?
C24 C16 C17 119.9(7) . . ?
C15 C16 C17 122.5(7) . . ?
C18 C17 C16 121.2(8) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C19 120.7(7) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C20 C19 C23 117.8(7) . . ?
C20 C19 C18 123.3(7) . . ?
C23 C19 C18 118.8(6) . . ?
C21 C20 C19 119.3(7) . . ?
C21 C20 H20A 120.4 . . ?
C19 C20 H20A 120.4 . . ?
C20 C21 C22 119.2(6) . . ?
C20 C21 H21A 120.4 . . ?
C22 C21 H21A 120.4 . . ?
N2 C22 C21 123.6(6) . . ?
N2 C22 H22A 118.2 . . ?
C21 C22 H22A 118.2 . . ?
N2 C23 C19 122.2(6) . . ?
N2 C23 C24 118.1(6) . . ?
C19 C23 C24 119.6(6) . . ?
N1 C24 C16 124.5(6) . . ?
N1 C24 C23 115.9(6) . . ?
C16 C24 C23 119.6(6) . . ?
O7 C25 O7 179.998(8) . 2_675 ?
O8 C26 H26A 109.5 . . ?
O8 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O8 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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
Er1 O1 2.248(4) . ?
Er1 O2 2.257(3) 2_565 ?
Er1 O5 2.367(4) . ?
Er1 O6 2.390(4) . ?
Er1 O4 2.393(4) . ?
Er1 O3 2.420(4) . ?
Er1 N2 2.471(5) . ?
Er1 N1 2.480(5) . ?
O1 C1 1.255(6) . ?
O2 C1 1.255(6) . ?
O3 C5 1.264(7) . ?
O4 C5 1.272(7) . ?
O5 C9 1.273(7) . ?
O6 C9 1.262(7) . ?
O7 C25 1.39(4) . ?
O7 H7 0.8200 . ?
O8 C26 1.318(17) . ?
O8 O8 1.35(3) 2_786 ?
O8 H8 0.8399 . ?
N1 C13 1.318(7) . ?
N1 C24 1.352(8) . ?
N2 C22 1.323(7) . ?
N2 C23 1.358(8) . ?
C1 C2 1.505(7) . ?
C2 C4 1.374(7) . ?
C2 C3 1.389(7) . ?
C3 C4 1.387(7) 2_465 ?
C3 H3A 0.9300 . ?
C4 C3 1.387(7) 2_465 ?
C4 H4A 0.9300 . ?
C5 C6 1.487(7) . ?
C6 C8 1.369(6) . ?
C6 C7 1.370(9) . ?
C7 C8 1.374(8) 2_576 ?
C7 H7A 0.9300 . ?
C8 C7 1.374(8) 2_576 ?
C8 H8A 0.9300 . ?
C9 C10 1.504(7) . ?
C10 C11 1.384(8) . ?
C10 C12 1.388(8) . ?
C11 C12 1.389(7) 2_666 ?
C11 H11A 0.9300 . ?
C12 C11 1.389(7) 2_666 ?
C12 H12A 0.9300 . ?
C13 C14 1.378(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.371(10) . ?
C14 H14A 0.9300 . ?
C15 C16 1.401(10) . ?
C15 H15A 0.9300 . ?
C16 C24 1.378(9) . ?
C16 C17 1.417(10) . ?
C17 C18 1.369(11) . ?
C17 H17A 0.9300 . ?
C18 C19 1.421(10) . ?
C18 H18A 0.9300 . ?
C19 C20 1.406(10) . ?
C19 C23 1.413(9) . ?
C20 C21 1.359(10) . ?
C20 H20A 0.9300 . ?
C21 C22 1.397(9) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.449(9) . ?
C25 O7 1.39(4) 2_675 ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
