#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:08:23 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179653 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/06/4510675.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_4510675
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            'C48 H30 Er2 N4 O15'
_chemical_formula_weight         1237.28
_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_temperature    293(2)
_cell_volume                     1238.82(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6185
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    3.434
_exptl_absorpt_correction_T_max  0.8471
_exptl_absorpt_correction_T_min  0.6269
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.360
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0366
_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)+(0.0486P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                3665
_reflns_number_total             4300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400531j_si_002.cif
_cod_data_source_block           p3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510675
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 0.15494(3) 0.70651(3) 0.19581(2) 0.02341(12) Uani 1 1 d .
C1 C -0.2127(8) 0.4856(6) 0.0109(5) 0.0259(14) Uani 1 1 d .
C2 C -0.3626(7) 0.4920(6) 0.0052(5) 0.0244(13) Uani 1 1 d .
C3 C -0.3660(7) 0.5709(6) 0.0972(5) 0.0283(15) Uani 1 1 d .
H3 H -0.2757 0.6190 0.1630 0.034 Uiso 1 1 calc R
C4 C -0.4972(8) 0.4210(7) -0.0923(5) 0.0313(15) Uani 1 1 d .
H4 H -0.4961 0.3678 -0.1545 0.038 Uiso 1 1 calc R
C5 C 0.0769(9) 0.8513(7) 0.3426(6) 0.0362(17) Uani 1 1 d .
C6 C 0.0387(9) 0.9298(7) 0.4242(6) 0.0378(18) Uani 1 1 d .
C7 C -0.0962(10) 0.9496(9) 0.3873(6) 0.056(2) Uani 1 1 d .
H7 H -0.1629 0.9154 0.3106 0.067 Uiso 1 1 calc R
C8 C 0.1335(10) 0.9806(9) 0.5373(6) 0.058(3) Uani 1 1 d .
H8 H 0.2251 0.9677 0.5640 0.070 Uiso 1 1 calc R
C9 C 0.3257(8) 0.6007(6) 0.3363(5) 0.0262(14) Uani 1 1 d .
C10 C 0.4158(8) 0.5476(7) 0.4208(5) 0.0316(16) Uani 1 1 d .
C11 C 0.3405(8) 0.4460(7) 0.4557(5) 0.0320(15) Uani 1 1 d .
H11 H 0.2336 0.4098 0.4259 0.038 Uiso 1 1 calc R
C12 C 0.5759(8) 0.6016(6) 0.4655(6) 0.0314(15) Uani 1 1 d .
H12 H 0.6266 0.6698 0.4423 0.038 Uiso 1 1 calc R
C13 C 0.0109(10) 0.7345(8) -0.0696(6) 0.050(2) Uani 1 1 d .
H13 H -0.0365 0.6415 -0.0868 0.061 Uiso 1 1 calc R
C14 C -0.0266(12) 0.7886(9) -0.1573(7) 0.069(3) Uani 1 1 d .
H14 H -0.0980 0.7339 -0.2301 0.083 Uiso 1 1 calc R
C15 C 0.0446(12) 0.9256(10) -0.1342(7) 0.076(3) Uani 1 1 d .
H15 H 0.0232 0.9655 -0.1913 0.091 Uiso 1 1 calc R
C16 C 0.1501(11) 1.0039(8) -0.0224(7) 0.064(3) Uani 1 1 d .
C17 C 0.2277(13) 1.1458(9) 0.0096(8) 0.079(3) Uani 1 1 d .
H17 H 0.2035 1.1904 -0.0437 0.095 Uiso 1 1 calc R
C18 C 0.3378(13) 1.2189(9) 0.1179(8) 0.084(4) Uani 1 1 d .
H18 H 0.3891 1.3115 0.1360 0.100 Uiso 1 1 calc R
C19 C 0.3741(12) 1.1547(8) 0.2025(7) 0.064(3) Uani 1 1 d .
C20 C 0.4888(11) 1.2223(8) 0.3122(7) 0.061(2) Uani 1 1 d .
H20 H 0.5414 1.3154 0.3354 0.073 Uiso 1 1 calc R
C21 C 0.5232(11) 1.1509(8) 0.3852(6) 0.056(2) Uani 1 1 d .
H21 H 0.6005 1.1943 0.4584 0.067 Uiso 1 1 calc R
C22 C 0.4411(9) 1.0123(8) 0.3489(6) 0.0442(19) Uani 1 1 d .
H22 H 0.4649 0.9652 0.4002 0.053 Uiso 1 1 calc R
C23 C 0.2957(10) 1.0127(8) 0.1732(7) 0.048(2) Uani 1 1 d .
C24 C 0.1779(10) 0.9377(8) 0.0580(6) 0.049(2) Uani 1 1 d .
N1 N 0.1088(7) 0.8040(5) 0.0371(5) 0.0345(14) Uani 1 1 d .
N2 N 0.3314(7) 0.9430(6) 0.2460(4) 0.0353(14) Uani 1 1 d .
O1 O -0.0912(5) 0.5597(5) 0.0959(4) 0.0346(11) Uani 1 1 d .
O2 O -0.2193(5) 0.4069(5) -0.0736(4) 0.0336(11) Uani 1 1 d .
O3 O 0.0118(6) 0.8341(5) 0.2382(4) 0.0394(12) Uani 1 1 d .
O4 O 0.1761(6) 0.8011(5) 0.3804(4) 0.0456(14) Uani 1 1 d .
O5 O 0.1810(5) 0.5377(5) 0.2827(4) 0.0337(11) Uani 1 1 d .
O6 O 0.3940(5) 0.7089(4) 0.3206(4) 0.0319(11) Uani 1 1 d .
O1W O 0.5000 1.0000 0.0000 0.50(3) Uiso 1 2 d S
O2W O -0.068(3) 0.477(3) 0.4171(18) 0.385(14) Uiso 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'
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
O1 Er1 O2 88.94(16) . 2_565
O1 Er1 O5 84.22(17) . .
O2 Er1 O5 82.48(16) 2_565 .
O1 Er1 O6 138.35(16) . .
O2 Er1 O6 78.25(15) 2_565 .
O5 Er1 O6 55.09(16) . .
O1 Er1 O4 105.54(18) . .
O2 Er1 O4 153.70(17) 2_565 .
O5 Er1 O4 77.41(16) . .
O6 Er1 O4 76.38(16) . .
O1 Er1 O3 77.00(17) . .
O2 Er1 O3 151.87(16) 2_565 .
O5 Er1 O3 119.43(16) . .
O6 Er1 O3 127.96(15) . .
O4 Er1 O3 54.40(15) . .
O1 Er1 N2 143.61(18) . .
O2 Er1 N2 103.28(18) 2_565 .
O5 Er1 N2 130.87(17) . .
O6 Er1 N2 78.02(17) . .
O4 Er1 N2 78.15(19) . .
O3 Er1 N2 76.50(19) . .
O1 Er1 N1 85.43(18) . .
O2 Er1 N1 75.14(18) 2_565 .
O5 Er1 N1 155.47(17) . .
O6 Er1 N1 127.53(18) . .
O4 Er1 N1 126.90(17) . .
O3 Er1 N1 79.49(17) . .
N2 Er1 N1 65.55(18) . .
O1 Er1 C9 111.58(19) . .
O2 Er1 C9 80.21(17) 2_565 .
O5 Er1 C9 27.57(18) . .
O6 Er1 C9 27.56(17) . .
O4 Er1 C9 74.09(16) . .
O3 Er1 C9 127.53(16) . .
N2 Er1 C9 104.29(19) . .
N1 Er1 C9 149.8(2) . .
O1 Er1 C5 91.47(19) . .
O2 Er1 C5 178.34(18) 2_565 .
O5 Er1 C5 99.16(18) . .
O6 Er1 C5 102.46(18) . .
O4 Er1 C5 27.42(18) . .
O3 Er1 C5 26.98(18) . .
N2 Er1 C5 75.5(2) . .
N1 Er1 C5 103.29(19) . .
C9 Er1 C5 101.12(19) . .
O1 C1 O2 124.2(6) . .
O1 C1 C2 119.0(5) . .
O2 C1 C2 116.8(6) . .
C4 C2 C3 119.4(6) . .
C4 C2 C1 120.4(6) . .
C3 C2 C1 120.2(6) . .
C4 C3 C2 120.7(6) 2_465 .
C4 C3 H3 119.7 2_465 .
C2 C3 H3 119.7 . .
C2 C4 C3 120.0(6) . 2_465
C2 C4 H4 120.0 . .
C3 C4 H4 120.0 2_465 .
O3 C5 O4 120.5(6) . .
O3 C5 C6 120.5(6) . .
O4 C5 C6 119.0(6) . .
O3 C5 Er1 60.9(3) . .
O4 C5 Er1 59.6(3) . .
C6 C5 Er1 178.5(5) . .
C8 C6 C7 118.1(6) . .
C8 C6 C5 121.5(7) . .
C7 C6 C5 120.4(6) . .
C6 C7 C8 120.6(7) . 2_576
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 2_576 .
C6 C8 C7 121.3(7) . 2_576
C6 C8 H8 119.4 . .
C7 C8 H8 119.4 2_576 .
O6 C9 O5 120.7(6) . .
O6 C9 C10 119.9(6) . .
O5 C9 C10 119.4(6) . .
O6 C9 Er1 60.9(3) . .
O5 C9 Er1 59.9(3) . .
C10 C9 Er1 175.2(4) . .
C11 C10 C12 119.8(6) . .
C11 C10 C9 120.3(6) . .
C12 C10 C9 119.8(6) . .
C12 C11 C10 120.2(6) 2_666 .
C12 C11 H11 119.9 2_666 .
C10 C11 H11 119.9 . .
C11 C12 C10 120.0(6) 2_666 .
C11 C12 H12 120.0 2_666 .
C10 C12 H12 120.0 . .
N1 C13 C14 125.4(7) . .
N1 C13 H13 117.3 . .
C14 C13 H13 117.3 . .
C15 C14 C13 118.3(8) . .
C15 C14 H14 120.9 . .
C13 C14 H14 120.9 . .
C14 C15 C16 118.6(8) . .
C14 C15 H15 120.7 . .
C16 C15 H15 120.7 . .
C24 C16 C15 117.6(8) . .
C24 C16 C17 119.8(8) . .
C15 C16 C17 122.6(8) . .
C18 C17 C16 121.3(9) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C17 C18 C19 120.9(8) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C20 C19 C18 123.5(8) . .
C20 C19 C23 117.4(8) . .
C18 C19 C23 119.0(7) . .
C21 C20 C19 119.4(8) . .
C21 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
C20 C21 C22 119.0(7) . .
C20 C21 H21 120.5 . .
C22 C21 H21 120.5 . .
N2 C22 C21 124.1(7) . .
N2 C22 H22 117.9 . .
C21 C22 H22 117.9 . .
N2 C23 C19 122.6(7) . .
N2 C23 C24 118.2(7) . .
C19 C23 C24 119.1(7) . .
N1 C24 C16 124.6(7) . .
N1 C24 C23 115.6(7) . .
C16 C24 C23 119.8(7) . .
C13 N1 C24 115.5(6) . .
C13 N1 Er1 124.5(5) . .
C24 N1 Er1 119.8(4) . .
C22 N2 C23 117.3(6) . .
C22 N2 Er1 122.9(5) . .
C23 N2 Er1 118.4(5) . .
C1 O1 Er1 158.0(4) . .
C1 O2 Er1 163.1(4) . 2_565
C5 O3 Er1 92.1(4) . .
C5 O4 Er1 93.0(4) . .
C9 O5 Er1 92.5(4) . .
C9 O6 Er1 91.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.248(4) .
Er1 O2 2.260(4) 2_565
Er1 O5 2.369(4) .
Er1 O6 2.391(4) .
Er1 O4 2.392(4) .
Er1 O3 2.423(4) .
Er1 N2 2.468(6) .
Er1 N1 2.479(5) .
Er1 C9 2.735(6) .
Er1 C5 2.770(6) .
C1 O1 1.245(8) .
C1 O2 1.258(7) .
C1 C2 1.508(8) .
C2 C4 1.382(9) .
C2 C3 1.385(8) .
C3 C4 1.386(9) 2_465
C3 H3 0.9300 .
C4 C3 1.386(9) 2_465
C4 H4 0.9300 .
C5 O3 1.258(8) .
C5 O4 1.277(8) .
C5 C6 1.492(9) .
C6 C8 1.365(10) .
C6 C7 1.374(10) .
C7 C8 1.378(10) 2_576
C7 H7 0.9300 .
C8 C7 1.378(10) 2_576
C8 H8 0.9300 .
C9 O6 1.266(8) .
C9 O5 1.267(8) .
C9 C10 1.501(9) .
C10 C11 1.387(10) .
C10 C12 1.391(10) .
C11 C12 1.382(9) 2_666
C11 H11 0.9300 .
C12 C11 1.382(9) 2_666
C12 H12 0.9300 .
C13 N1 1.325(9) .
C13 C14 1.381(11) .
C13 H13 0.9300 .
C14 C15 1.376(12) .
C14 H14 0.9300 .
C15 C16 1.405(11) .
C15 H15 0.9300 .
C16 C24 1.384(11) .
C16 C17 1.417(11) .
C17 C18 1.375(13) .
C17 H17 0.9300 .
C18 C19 1.420(12) .
C18 H18 0.9300 .
C19 C20 1.394(11) .
C19 C23 1.423(11) .
C20 C21 1.361(11) .
C20 H20 0.9300 .
C21 C22 1.389(10) .
C21 H21 0.9300 .
C22 N2 1.321(9) .
C22 H22 0.9300 .
C23 N2 1.347(9) .
C23 C24 1.460(10) .
C24 N1 1.345(9) .
O2 Er1 2.260(4) 2_565
