#------------------------------------------------------------------------------
#$Date: 2019-11-28 18:17:03 +0100 (jue 28 de nov de 2019) $
#$Revision: 244394 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/56/7125613.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_7125613
loop_
_publ_author_name
'Zhu, Min'
'Hao, Zhao-Min'
'Song, Xue-Zhi'
'Meng, Xing'
'Zhao, Shu-Na'
'Song, Shu-Yan'
'Zhang, Hong-Jie'
_publ_section_title
;
 A new type of double-chain based 3D lanthanide(III) metal-organic
 framework demonstrating proton conduction and tunable emission.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1912
_journal_page_last               1914
_journal_paper_doi               10.1039/c3cc48764d
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C28 H25 Eu N2 O17'
_chemical_formula_weight         813.47
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.005(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.535(4)
_cell_length_b                   12.555(3)
_cell_length_c                   15.636(4)
_cell_measurement_reflns_used    5118
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.11
_cell_volume                     2959.0(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18291
_diffrn_reflns_theta_full        26.17
_diffrn_reflns_theta_max         26.17
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.206
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.561
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         5924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0502P)²+3.3582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                5118
_reflns_number_total             5935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48764d.txt
_cod_data_source_block           eu
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C28 H25 Eu N2 O17 '
_cod_database_code               7125613
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Eu1 Eu 0.532719(11) 0.588610(14) 0.364953(11) 0.02151(8) Uani 1 1 d
N1 N 0.6777(2) 0.0060(3) 0.6156(2) 0.0290(7) Uani 1 1 d
N2 N 0.5078(2) 0.8041(3) -0.0839(2) 0.0283(7) Uani 1 1 d
O1 O 0.8034(3) 0.1949(3) 0.3152(3) 0.0687(12) Uani 1 1 d
OW1 O 0.8122(3) 0.3668(4) 0.1703(3) 0.0820(14) Uani 1 1 d
O2 O 0.8499(3) 0.0413(3) 0.3791(3) 0.0612(11) Uani 1 1 d
OW2 O 0.7876(3) 0.4576(4) 0.3173(3) 0.0870(14) Uani 1 1 d
O3 O 0.6216(2) 0.8932(3) 0.0085(2) 0.0577(10) Uani 1 1 d
OW3 O 0.4188(2) 0.4489(3) 0.3563(2) 0.0468(8) Uani 1 1 d
O4 O 0.5762(3) -0.1017(3) 0.5267(2) 0.0563(10) Uani 1 1 d
OW4 O 0.5606(2) 0.4733(2) 0.2497(2) 0.0482(8) Uani 1 1 d
O5 O 0.68738(18) 0.6209(2) 0.38042(18) 0.0328(6) Uani 1 1 d
OW5 O 0.54381(19) 0.7835(2) 0.37669(18) 0.0366(7) Uani 1 1 d
O6 O 0.4159(2) 0.7319(2) -0.20672(19) 0.0406(7) Uani 1 1 d
O7 O 0.4571(2) 0.6316(3) 0.4688(2) 0.0432(8) Uani 1 1 d
O8 O 0.6050(2) 0.4269(2) 0.4286(2) 0.0359(7) Uani 1 1 d
O9 O 0.7668(2) 0.0888(3) 0.7326(2) 0.0507(9) Uani 1 1 d
O10 O 0.65671(18) 0.6417(3) 0.50975(19) 0.0383(7) Uani 1 1 d
O11 O 0.40291(19) 0.6519(3) 0.24165(18) 0.0383(7) Uani 1 1 d
O12 O 0.53740(17) 0.6799(2) 0.22633(17) 0.0295(6) Uani 1 1 d
C1 C 0.8019(3) 0.1187(4) 0.3718(3) 0.0416(11) Uani 1 1 d
C2 C 0.6353(3) -0.1476(3) 0.6803(3) 0.0330(9) Uani 1 1 d
H2 H 0.656(3) -0.197(4) 0.675(3) 0.042(15) Uiso 1 1 d
C3 C 0.7353(3) 0.0634(3) 0.4922(3) 0.0317(9) Uani 1 1 d
H3 H 0.755(3) -0.006(4) 0.493(3) 0.031(11) Uiso 1 1 d
C4 C 0.5692(3) -0.0004(3) 0.7856(3) 0.0321(9) Uani 1 1 d
H4 H 0.551(4) 0.059(5) 0.796(4) 0.060(17) Uiso 1 1 d
C5 C 0.5147(3) 0.9459(3) -0.2757(3) 0.0304(8) Uani 1 1 d
H5 H 0.461(3) 0.969(3) -0.304(3) 0.032(11) Uiso 1 1 d
C6 C 0.6344(3) 0.8376(4) -0.1364(3) 0.0341(10) Uani 1 1 d
H6 H 0.678(3) 0.808(4) -0.119(3) 0.040(14) Uiso 1 1 d
C7 C 0.6959(2) 0.2352(3) 0.4263(2) 0.0269(8) Uani 1 1 d
H7 H 0.699(3) 0.285(3) 0.383(3) 0.026(10) Uiso 1 1 d
C8 C 0.7210(3) 0.0139(4) 0.7026(3) 0.0337(9) Uani 1 1 d
C9 C 0.3619(3) 0.8288(3) -0.0566(3) 0.0298(8) Uani 1 1 d
H9 H 0.346(2) 0.860(3) -0.109(3) 0.018(9) Uiso 1 1 d
C10 C 0.5471(3) 0.8381(3) -0.2935(3) 0.0295(8) Uani 1 1 d
H10 H 0.513(3) 0.800(4) -0.332(3) 0.038(13) Uiso 1 1 d
C11 C 0.5913(3) 0.8514(4) -0.0604(3) 0.0365(10) Uani 1 1 d
C12 C 0.6449(2) 0.2555(3) 0.4864(2) 0.0248(8) Uani 1 1 d
C13 C 0.6554(3) -0.0541(4) 0.8254(3) 0.0321(9) Uani 1 1 d
H13 H 0.688(3) -0.014(3) 0.861(3) 0.031(12) Uiso 1 1 d
C14 C 0.4778(3) 0.7514(3) 0.0548(3) 0.0307(9) Uani 1 1 d
H14 H 0.534(3) 0.730(3) 0.070(3) 0.027(10) Uiso 1 1 d
C15 C 0.7412(3) 0.1399(3) 0.4298(3) 0.0302(8) Uani 1 1 d
C16 C 0.7100(3) 0.6456(3) 0.4618(3) 0.0309(8) Uani 1 1 d
C17 C 0.3321(3) 0.7702(3) 0.0795(2) 0.0270(8) Uani 1 1 d
H17 H 0.290(2) 0.763(3) 0.109(2) 0.022(10) Uiso 1 1 d
C18 C 0.4486(2) 0.7953(3) -0.0271(2) 0.0272(8) Uani 1 1 d
C19 C 0.4875(3) 0.7659(3) -0.1699(2) 0.0283(8) Uani 1 1 d
C20 C 0.5679(3) 0.7765(3) -0.2059(3) 0.0305(9) Uani 1 1 d
H20 H 0.589(3) 0.714(3) -0.213(3) 0.022(10) Uiso 1 1 d
C22 C 0.6396(3) 0.1793(3) 0.5489(2) 0.0255(8) Uani 1 1 d
H22 H 0.612(3) 0.190(3) 0.587(3) 0.017(10) Uiso 1 1 d
C23 C 0.6997(3) -0.0836(4) 0.7504(3) 0.0356(10) Uani 1 1 d
H23 H 0.746(4) -0.112(4) 0.772(3) 0.044(14) Uiso 1 1 d
C24 C 0.5948(2) 0.3585(3) 0.4819(2) 0.0255(8) Uani 1 1 d
C25 C 0.3034(2) 0.8165(3) -0.0030(3) 0.0273(8) Uani 1 1 d
C26 C 0.6239(3) -0.0841(3) 0.5970(3) 0.0335(9) Uani 1 1 d
C27 C 0.6843(3) 0.0849(3) 0.5508(3) 0.0272(8) Uani 1 1 d
C28 C 0.4541(3) 0.6864(3) 0.1973(2) 0.0272(8) Uani 1 1 d
C29 C 0.4192(2) 0.7373(3) 0.1089(2) 0.0265(8) 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'
Eu Eu -0.1578 3.6682 '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
O7 Eu1 O5 124.35(11) . .
O7 Eu1 O8 99.99(10) . .
O5 Eu1 O8 75.24(10) . .
O7 Eu1 OW4 151.80(12) . .
O5 Eu1 OW4 79.69(11) . .
O8 Eu1 OW4 69.89(11) . .
O7 Eu1 OW5 75.55(10) . .
O5 Eu1 OW5 76.87(10) . .
O8 Eu1 OW5 142.13(10) . .
OW4 Eu1 OW5 128.81(10) . .
O7 Eu1 O12 130.03(10) . .
O5 Eu1 O12 76.56(9) . .
O8 Eu1 O12 129.97(9) . .
OW4 Eu1 O12 64.97(10) . .
OW5 Eu1 O12 65.60(9) . .
O7 Eu1 OW3 73.89(12) . .
O5 Eu1 OW3 144.56(11) . .
O8 Eu1 OW3 71.42(11) . .
OW4 Eu1 OW3 77.92(12) . .
OW5 Eu1 OW3 138.34(11) . .
O12 Eu1 OW3 117.01(10) . .
O7 Eu1 O11 90.87(10) . .
O5 Eu1 O11 127.86(9) . .
O8 Eu1 O11 140.84(11) . .
OW4 Eu1 O11 82.85(11) . .
OW5 Eu1 O11 77.00(10) . .
O12 Eu1 O11 51.60(8) . .
OW3 Eu1 O11 75.85(10) . .
O7 Eu1 O10 74.26(11) . .
O5 Eu1 O10 51.13(9) . .
O8 Eu1 O10 72.14(11) . .
OW4 Eu1 O10 123.66(11) . .
OW5 Eu1 O10 70.48(10) . .
O12 Eu1 O10 117.32(9) . .
OW3 Eu1 O10 125.58(9) . .
O11 Eu1 O10 146.64(11) . .
O7 Eu1 C28 111.57(11) . .
O5 Eu1 C28 102.34(10) . .
O8 Eu1 C28 141.67(10) . .
OW4 Eu1 C28 72.06(11) . .
OW5 Eu1 C28 69.55(10) . .
O12 Eu1 C28 25.88(10) . .
OW3 Eu1 C28 96.45(10) . .
O11 Eu1 C28 25.72(9) . .
O10 Eu1 C28 136.23(10) . .
O7 Eu1 C16 99.06(12) . .
O5 Eu1 C16 25.70(10) . .
O8 Eu1 C16 72.76(11) . .
OW4 Eu1 C16 102.55(12) . .
OW5 Eu1 C16 70.97(11) . .
O12 Eu1 C16 96.78(10) . .
OW3 Eu1 C16 141.48(11) . .
O11 Eu1 C16 142.66(10) . .
O10 Eu1 C16 25.46(10) . .
C28 Eu1 C16 120.67(11) . .
C8 N1 C26 113.2(3) . .
C8 N1 C27 123.3(3) . .
C26 N1 C27 123.5(3) . .
C19 N2 C11 112.4(3) . .
C19 N2 C18 122.9(3) . .
C11 N2 C18 124.6(3) . .
C16 O5 Eu1 99.8(2) . .
C24 O7 Eu1 168.7(3) 3_666 .
C24 O8 Eu1 137.7(3) . .
C16 O10 Eu1 87.0(2) . .
C28 O11 Eu1 91.9(2) . .
C28 O12 Eu1 95.7(2) . .
O2 C1 O1 122.6(4) . .
O2 C1 C15 123.6(4) . .
O1 C1 C15 113.7(4) . .
C26 C2 C23 105.3(3) . .
C26 C2 C10 111.7(4) . 1_546
C23 C2 C10 110.1(3) . 1_546
C27 C3 C15 118.6(4) . .
C5 C4 C13 115.5(4) 1_546 .
C4 C5 C10 114.7(4) 1_564 .
C11 C6 C20 105.5(3) . .
C11 C6 C13 112.1(4) . 1_564
C20 C6 C13 109.8(3) . 1_564
C15 C7 C12 119.9(3) . .
O9 C8 N1 123.2(4) . .
O9 C8 C23 128.3(4) . .
N1 C8 C23 108.5(4) . .
C18 C9 C25 119.6(4) . .
C5 C10 C2 107.9(3) . 1_564
C5 C10 C20 107.3(3) . .
C2 C10 C20 106.8(3) 1_564 .
O3 C11 N2 124.5(4) . .
O3 C11 C6 127.6(4) . .
N2 C11 C6 107.8(4) . .
C22 C12 C7 119.4(3) . .
C22 C12 C24 120.6(3) . .
C7 C12 C24 119.9(3) . .
C4 C13 C23 108.1(3) . .
C4 C13 C6 107.8(3) . 1_546
C23 C13 C6 104.8(4) . 1_546
C18 C14 C29 120.1(4) . .
C7 C15 C3 120.5(4) . .
C7 C15 C1 121.6(4) . .
C3 C15 C1 117.8(4) . .
O10 C16 O5 121.9(4) . .
O10 C16 C25 121.1(4) . 4_676
O5 C16 C25 116.9(3) . 4_676
O10 C16 Eu1 67.5(2) . .
O5 C16 Eu1 54.49(19) . .
C25 C16 Eu1 170.0(3) 4_676 .
C29 C17 C25 120.2(3) . .
C14 C18 C9 120.8(3) . .
C14 C18 N2 119.7(3) . .
C9 C18 N2 119.5(3) . .
O6 C19 N2 123.7(3) . .
O6 C19 C20 127.7(4) . .
N2 C19 C20 108.5(3) . .
C19 C20 C6 105.2(3) . .
C19 C20 C10 111.4(3) . .
C6 C20 C10 110.2(3) . .
C27 C22 C12 119.8(4) . .
C8 C23 C2 104.8(4) . .
C8 C23 C13 111.9(4) . .
C2 C23 C13 109.8(3) . .
O8 C24 O7 123.8(4) . 3_666
O8 C24 C12 118.7(3) . .
O7 C24 C12 117.4(3) 3_666 .
C17 C25 C9 119.9(4) . .
C17 C25 C16 122.6(3) . 4_575
C9 C25 C16 117.5(3) . 4_575
O4 C26 N1 123.5(4) . .
O4 C26 C2 128.3(4) . .
N1 C26 C2 108.1(4) . .
C22 C27 C3 121.7(4) . .
C22 C27 N1 119.3(3) . .
C3 C27 N1 119.0(3) . .
O11 C28 O12 120.7(3) . .
O11 C28 C29 121.4(3) . .
O12 C28 C29 117.9(3) . .
O11 C28 Eu1 62.3(2) . .
O12 C28 Eu1 58.37(18) . .
C29 C28 Eu1 176.3(3) . .
C17 C29 C14 119.3(3) . .
C17 C29 C28 122.7(3) . .
C14 C29 C28 118.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O7 2.287(3) .
Eu1 O5 2.391(3) .
Eu1 O8 2.415(3) .
Eu1 OW4 2.431(3) .
Eu1 OW5 2.456(3) .
Eu1 O12 2.468(3) .
Eu1 OW3 2.472(3) .
Eu1 O11 2.556(3) .
Eu1 O10 2.678(3) .
Eu1 C28 2.884(4) .
Eu1 C16 2.894(4) .
N1 C8 1.367(5) .
N1 C26 1.394(5) .
N1 C27 1.439(5) .
N2 C19 1.390(5) .
N2 C11 1.392(5) .
N2 C18 1.429(5) .
O1 C1 1.306(6) .
O2 C1 1.214(6) .
O3 C11 1.188(5) .
O4 C26 1.188(6) .
O5 C16 1.273(5) .
O6 C19 1.200(5) .
O7 C24 1.249(4) 3_666
O8 C24 1.233(4) .
O9 C8 1.203(5) .
O10 C16 1.246(5) .
O11 C28 1.252(5) .
O12 C28 1.265(5) .
C1 C15 1.482(5) .
C2 C26 1.500(6) .
C2 C23 1.521(7) .
C2 C10 1.533(6) 1_546
C3 C27 1.376(6) .
C3 C15 1.388(6) .
C4 C5 1.303(6) 1_546
C4 C13 1.494(6) .
C5 C4 1.303(6) 1_564
C5 C10 1.494(6) .
C6 C11 1.509(6) .
C6 C20 1.514(6) .
C6 C13 1.551(6) 1_564
C7 C15 1.383(6) .
C7 C12 1.392(5) .
C8 C23 1.513(6) .
C9 C18 1.379(5) .
C9 C25 1.385(5) .
C10 C2 1.533(6) 1_564
C10 C20 1.538(5) .
C12 C22 1.384(5) .
C12 C24 1.503(5) .
C13 C23 1.543(6) .
C13 C6 1.551(6) 1_546
C14 C18 1.367(5) .
C14 C29 1.396(5) .
C16 C25 1.499(5) 4_676
C17 C29 1.382(5) .
C17 C25 1.388(5) .
C19 C20 1.496(5) .
C22 C27 1.370(5) .
C24 O7 1.249(4) 3_666
C25 C16 1.499(5) 4_575
C28 C29 1.500(5) .
