#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:08:23 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179653 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/06/4510677.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_4510677
loop_
_publ_author_name
'He, Haiyan'
'Ma, Huiqing'
'Sun, Di'
'Zhang, Liangliang'
'Wang, Rongming'
'Sun, Daofeng'
_publ_section_title
;
 Porous Lanthanide--Organic Frameworks: Control over Interpenetration, Gas
 Adsorption, and Catalyst Properties
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3154
_journal_paper_doi               10.1021/cg400531j
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C30 H26 Er N2 O6'
_chemical_formula_weight         677.79
_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                111.729(13)
_cell_angle_beta                 100.554(12)
_cell_angle_gamma                91.879(12)
_cell_formula_units_Z            2
_cell_length_a                   9.493(7)
_cell_length_b                   13.225(10)
_cell_length_c                   16.232(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1850(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.1355
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7872
_diffrn_reflns_theta_full        23.53
_diffrn_reflns_theta_max         23.53
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.303
_exptl_absorpt_correction_T_max  0.8936
_exptl_absorpt_correction_T_min  0.8024
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.439
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0560
_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)+(0.0567P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                3522
_reflns_number_total             5359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400531j_si_002.cif
_cod_data_source_block           p5
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510677
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
Er1 Er 0.08228(5) 0.45611(4) 0.15518(3) 0.03759(19) Uani 1 1 d .
C1 C 0.1910(9) 0.4731(8) -0.0315(6) 0.035(2) Uani 1 1 d .
C2 C 0.3520(9) 0.4858(9) -0.0147(6) 0.034(2) Uani 1 1 d .
C3 C 0.4233(10) 0.3948(9) -0.0418(6) 0.037(2) Uani 1 1 d .
C4 C 0.3413(11) 0.2856(9) -0.0853(7) 0.056(3) Uani 1 1 d .
H4A H 0.3371 0.2551 -0.0404 0.085 Uiso 1 1 calc R
H4B H 0.3880 0.2388 -0.1306 0.085 Uiso 1 1 calc R
H4C H 0.2453 0.2915 -0.1131 0.085 Uiso 1 1 calc R
C5 C 0.4237(10) 0.5914(9) 0.0274(6) 0.037(3) Uani 1 1 d .
C6 C 0.3442(10) 0.6902(8) 0.0557(7) 0.051(3) Uani 1 1 d .
H6A H 0.3379 0.7232 0.0117 0.077 Uiso 1 1 calc R
H6B H 0.3947 0.7419 0.1138 0.077 Uiso 1 1 calc R
H6C H 0.2489 0.6689 0.0599 0.077 Uiso 1 1 calc R
C7 C 0.0436(13) 0.2305(9) 0.0840(7) 0.048(3) Uani 1 1 d .
C8 C 0.0215(10) 0.1113(9) 0.0402(7) 0.047(3) Uani 1 1 d .
C9 C 0.0452(10) 0.0467(9) 0.0937(6) 0.046(3) Uani 1 1 d .
C10 C 0.0937(12) 0.1018(10) 0.1952(7) 0.069(3) Uani 1 1 d .
H10A H 0.1144 0.1792 0.2119 0.104 Uiso 1 1 calc R
H10B H 0.1790 0.0727 0.2148 0.104 Uiso 1 1 calc R
H10C H 0.0187 0.0885 0.2236 0.104 Uiso 1 1 calc R
C11 C -0.0236(10) 0.0629(9) -0.0519(6) 0.039(2) Uani 1 1 d .
C12 C -0.0419(13) 0.1355(9) -0.1086(7) 0.068(4) Uani 1 1 d .
H12A H -0.0086 0.2103 -0.0697 0.102 Uiso 1 1 calc R
H12B H -0.1418 0.1299 -0.1363 0.102 Uiso 1 1 calc R
H12C H 0.0134 0.1112 -0.1550 0.102 Uiso 1 1 calc R
C13 C 0.0407(10) 0.4738(9) 0.3223(6) 0.043(3) Uani 1 1 d .
C14 C 0.0207(10) 0.4884(9) 0.4157(6) 0.043(3) Uani 1 1 d .
C15 C -0.0696(10) 0.4069(9) 0.4246(6) 0.043(3) Uani 1 1 d .
C16 C -0.1455(13) 0.3118(10) 0.3412(7) 0.075(4) Uani 1 1 d .
H16A H -0.1418 0.3274 0.2884 0.113 Uiso 1 1 calc R
H16B H -0.2443 0.2998 0.3444 0.113 Uiso 1 1 calc R
H16C H -0.0991 0.2473 0.3374 0.113 Uiso 1 1 calc R
C17 C 0.0920(10) 0.5780(9) 0.4898(7) 0.049(3) Uani 1 1 d .
C18 C 0.1868(13) 0.6605(10) 0.4767(7) 0.078(4) Uani 1 1 d .
H18A H 0.2830 0.6398 0.4795 0.117 Uiso 1 1 calc R
H18B H 0.1876 0.7311 0.5236 0.117 Uiso 1 1 calc R
H18C H 0.1507 0.6637 0.4186 0.117 Uiso 1 1 calc R
C19 C 0.4440(10) 0.4465(9) 0.1822(6) 0.049(3) Uani 1 1 d .
H19 H 0.4130 0.3727 0.1486 0.058 Uiso 1 1 calc R
C20 C 0.5955(12) 0.4802(13) 0.2094(8) 0.069(4) Uani 1 1 d .
H20 H 0.6613 0.4296 0.1932 0.083 Uiso 1 1 calc R
C21 C 0.6401(12) 0.5846(14) 0.2579(9) 0.073(4) Uani 1 1 d .
H21 H 0.7387 0.6066 0.2766 0.088 Uiso 1 1 calc R
C22 C 0.5438(13) 0.6637(12) 0.2822(8) 0.067(3) Uani 1 1 d .
C23 C 0.5780(15) 0.7752(14) 0.3322(11) 0.094(5) Uani 1 1 d .
H23 H 0.6750 0.8023 0.3534 0.113 Uiso 1 1 calc R
C24 C 0.4837(17) 0.8437(13) 0.3511(10) 0.099(5) Uani 1 1 d .
H24 H 0.5141 0.9183 0.3804 0.118 Uiso 1 1 calc R
C25 C 0.3307(13) 0.8059(11) 0.3272(8) 0.064(3) Uani 1 1 d .
C26 C 0.2253(16) 0.8727(12) 0.3479(9) 0.083(4) Uani 1 1 d .
H26 H 0.2501 0.9463 0.3848 0.099 Uiso 1 1 calc R
C27 C 0.0851(16) 0.8328(12) 0.3153(8) 0.077(4) Uani 1 1 d .
H27 H 0.0126 0.8778 0.3293 0.092 Uiso 1 1 calc R
C28 C 0.0521(13) 0.7216(11) 0.2596(7) 0.063(3) Uani 1 1 d .
H28 H -0.0447 0.6956 0.2353 0.076 Uiso 1 1 calc R
C29 C 0.2845(12) 0.6967(11) 0.2738(7) 0.051(3) Uani 1 1 d .
C30 C 0.3928(11) 0.6215(11) 0.2515(7) 0.050(3) Uani 1 1 d .
N1 N 0.3468(8) 0.5145(9) 0.2024(5) 0.049(2) Uani 1 1 d .
N2 N 0.1450(9) 0.6525(7) 0.2393(5) 0.048(2) Uani 1 1 d .
O1 O 0.1324(6) 0.4493(6) 0.0244(4) 0.0506(19) Uani 1 1 d .
O2 O 0.1234(6) 0.4850(6) -0.0986(4) 0.0431(17) Uani 1 1 d .
O3 O 0.1726(7) 0.2839(6) 0.1049(5) 0.0533(19) Uani 1 1 d .
O4 O -0.0575(7) 0.2876(6) 0.1027(5) 0.057(2) Uani 1 1 d .
O5 O -0.0520(6) 0.5017(6) 0.2723(4) 0.0463(18) Uani 1 1 d .
O6 O 0.1524(7) 0.4392(6) 0.2969(4) 0.061(2) Uani 1 1 d .
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'
Er Er -0.2586 4.9576 '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
O1 Er1 O2 80.6(2) . 2_565
O1 Er1 O4 99.0(3) . .
O2 Er1 O4 84.8(2) 2_565 .
O1 Er1 O3 79.4(2) . .
O2 Er1 O3 131.0(2) 2_565 .
O4 Er1 O3 55.3(2) . .
O1 Er1 O6 150.1(2) . .
O2 Er1 O6 129.1(2) 2_565 .
O4 Er1 O6 88.1(3) . .
O3 Er1 O6 81.1(2) . .
O1 Er1 O5 155.3(2) . .
O2 Er1 O5 75.1(2) 2_565 .
O4 Er1 O5 82.9(2) . .
O3 Er1 O5 120.1(2) . .
O6 Er1 O5 54.1(2) . .
O1 Er1 N2 97.3(2) . .
O2 Er1 N2 81.4(3) 2_565 .
O4 Er1 N2 156.6(2) . .
O3 Er1 N2 145.2(3) . .
O6 Er1 N2 86.1(3) . .
O5 Er1 N2 75.3(2) . .
O1 Er1 N1 79.3(2) . .
O2 Er1 N1 138.7(3) 2_565 .
O4 Er1 N1 133.9(3) . .
O3 Er1 N1 79.5(3) . .
O6 Er1 N1 75.1(2) . .
O5 Er1 N1 117.0(2) . .
N2 Er1 N1 65.9(3) . .
O1 Er1 C13 175.6(3) . .
O2 Er1 C13 102.1(2) 2_565 .
O4 Er1 C13 84.8(3) . .
O3 Er1 C13 101.1(3) . .
O6 Er1 C13 27.1(2) . .
O5 Er1 C13 27.0(2) . .
N2 Er1 C13 79.8(3) . .
N1 Er1 C13 96.5(3) . .
O1 Er1 C7 88.4(3) . .
O2 Er1 C7 107.4(3) 2_565 .
O4 Er1 C7 26.9(3) . .
O3 Er1 C7 28.5(3) . .
O6 Er1 C7 85.0(3) . .
O5 Er1 C7 102.5(3) . .
N2 Er1 C7 170.3(3) . .
N1 Er1 C7 107.8(3) . .
C13 Er1 C7 94.0(3) . .
O2 C1 O1 123.9(8) . .
O2 C1 C2 118.3(8) . .
O1 C1 C2 117.8(7) . .
C3 C2 C5 122.5(8) . .
C3 C2 C1 119.5(10) . .
C5 C2 C1 118.0(8) . .
C2 C3 C5 118.8(9) . 2_665
C2 C3 C4 119.8(9) . .
C5 C3 C4 121.4(9) 2_665 .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 C3 118.7(8) . 2_665
C2 C5 C6 121.9(8) . .
C3 C5 C6 119.4(10) 2_665 .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O4 C7 O3 116.3(10) . .
O4 C7 C8 122.7(10) . .
O3 C7 C8 121.0(9) . .
O4 C7 Er1 57.4(5) . .
O3 C7 Er1 59.0(5) . .
C8 C7 Er1 176.1(7) . .
C11 C8 C9 120.7(10) . .
C11 C8 C7 119.5(10) . .
C9 C8 C7 119.8(9) . .
C11 C9 C8 118.8(9) 2 .
C11 C9 C10 121.4(9) 2 .
C8 C9 C10 119.9(10) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 C8 120.5(9) 2 .
C9 C11 C12 120.0(9) 2 .
C8 C11 C12 119.4(10) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O5 C13 O6 120.3(8) . .
O5 C13 C14 119.3(8) . .
O6 C13 C14 120.3(8) . .
O5 C13 Er1 60.5(4) . .
O6 C13 Er1 59.8(5) . .
C14 C13 Er1 177.6(8) . .
C17 C14 C15 122.1(8) . .
C17 C14 C13 119.7(9) . .
C15 C14 C13 118.2(9) . .
C17 C15 C14 118.3(9) 2_566 .
C17 C15 C16 122.0(9) 2_566 .
C14 C15 C16 119.5(8) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 C15 119.5(9) . 2_566
C14 C17 C18 119.8(9) . .
C15 C17 C18 120.6(10) 2_566 .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N1 C19 C20 123.2(11) . .
N1 C19 H19 118.4 . .
C20 C19 H19 118.4 . .
C21 C20 C19 118.7(12) . .
C21 C20 H20 120.7 . .
C19 C20 H20 120.7 . .
C20 C21 C22 122.2(12) . .
C20 C21 H21 118.9 . .
C22 C21 H21 118.9 . .
C23 C22 C21 127.3(13) . .
C23 C22 C30 117.8(12) . .
C21 C22 C30 114.9(13) . .
C24 C23 C22 124.1(14) . .
C24 C23 H23 118.0 . .
C22 C23 H23 118.0 . .
C23 C24 C25 120.9(14) . .
C23 C24 H24 119.6 . .
C25 C24 H24 119.6 . .
C26 C25 C29 116.1(12) . .
C26 C25 C24 124.3(14) . .
C29 C25 C24 119.4(12) . .
C27 C26 C25 120.5(14) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
C26 C27 C28 118.0(13) . .
C26 C27 H27 121.0 . .
C28 C27 H27 121.0 . .
N2 C28 C27 125.2(12) . .
N2 C28 H28 117.4 . .
C27 C28 H28 117.4 . .
N2 C29 C25 125.6(10) . .
N2 C29 C30 116.1(11) . .
C25 C29 C30 118.2(11) . .
N1 C30 C22 123.0(11) . .
N1 C30 C29 117.9(10) . .
C22 C30 C29 119.2(12) . .
C19 N1 C30 118.1(9) . .
C19 N1 Er1 123.3(8) . .
C30 N1 Er1 118.6(6) . .
C28 N2 C29 114.4(10) . .
C28 N2 Er1 124.1(8) . .
C29 N2 Er1 121.3(7) . .
C1 O1 Er1 160.5(6) . .
C1 O2 Er1 144.2(5) . 2_565
C7 O3 Er1 92.5(6) . .
C7 O4 Er1 95.8(7) . .
C13 O5 Er1 92.5(5) . .
C13 O6 Er1 93.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.231(6) .
Er1 O2 2.288(6) 2_565
Er1 O4 2.332(7) .
Er1 O3 2.365(7) .
Er1 O6 2.370(6) .
Er1 O5 2.386(6) .
Er1 N2 2.438(9) .
Er1 N1 2.494(8) .
Er1 C13 2.739(9) .
Er1 C7 2.756(11) .
C1 O2 1.225(9) .
C1 O1 1.270(10) .
C1 C2 1.496(12) .
C2 C3 1.367(12) .
C2 C5 1.393(12) .
C3 C5 1.423(12) 2_665
C3 C4 1.470(13) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 C3 1.423(12) 2_665
C5 C6 1.494(12) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 O4 1.252(11) .
C7 O3 1.314(12) .
C7 C8 1.459(14) .
C8 C11 1.366(12) .
C8 C9 1.422(13) .
C9 C11 1.343(13) 2
C9 C10 1.507(13) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C9 1.343(13) 2
C11 C12 1.552(13) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 O5 1.245(10) .
C13 O6 1.248(10) .
C13 C14 1.504(12) .
C14 C17 1.380(13) .
C14 C15 1.420(13) .
C15 C17 1.386(12) 2_566
C15 C16 1.502(13) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C15 1.386(12) 2_566
C17 C18 1.490(14) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 N1 1.309(12) .
C19 C20 1.428(14) .
C19 H19 0.9300 .
C20 C21 1.319(16) .
C20 H20 0.9300 .
C21 C22 1.406(16) .
C21 H21 0.9300 .
C22 C23 1.387(17) .
C22 C30 1.447(15) .
C23 C24 1.290(17) .
C23 H23 0.9300 .
C24 C25 1.454(17) .
C24 H24 0.9300 .
C25 C26 1.362(16) .
C25 C29 1.387(15) .
C26 C27 1.348(16) .
C26 H26 0.9300 .
C27 C28 1.399(15) .
C27 H27 0.9300 .
C28 N2 1.288(13) .
C28 H28 0.9300 .
C29 N2 1.357(13) .
C29 C30 1.454(14) .
C30 N1 1.352(12) .
O2 Er1 2.288(6) 2_565
