#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/87/7018714.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_7018714
loop_
_publ_author_name
'Su, Shengqun'
'Wang, Song'
'Song, Xuezhi'
'Song, Shuyan'
'Qin, Chao'
'Zhu, Min'
'Hao, Zhaomin'
'Zhao, Shuna'
'Zhang, Hongjie'
_publ_section_title
;
 Syntheses, structures, photoluminescence, and magnetic properties of
 (3,6)- and 4-connected lanthanide metal-organic frameworks with a
 semirigid tricarboxylate ligand.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4772
_journal_page_last               4779
_journal_paper_doi               10.1039/c2dt12346k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C21 H20.50 Eu N3 O11.25'
_chemical_formula_sum            'C21 H20.5 Eu N3 O11.25'
_chemical_formula_weight         646.86
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 124.2740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.5849(11)
_cell_length_b                   15.7031(7)
_cell_length_c                   16.1371(7)
_cell_measurement_reflns_used    4885
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.82
_cell_volume                     4938.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13509
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.605
_exptl_absorpt_correction_T_max  0.7626
_exptl_absorpt_correction_T_min  0.5980
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2564
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.947
_refine_diff_density_min         -2.512
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0375
_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)+(0.0417P)²+44.3878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                4239
_reflns_number_total             4885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12346k.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C21 H20.50 Eu N3 O11.25'
_cod_database_code               7018714
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.189612(11) 0.672018(14) 0.378095(16) 0.01500(9) Uani 1 1 d . . .
C1 C 0.3699(2) 0.5381(3) 0.6751(3) 0.0214(10) Uani 1 1 d . . .
C2 C 0.3582(3) 0.4556(3) 0.6386(4) 0.0240(11) Uani 1 1 d . . .
H2A H 0.3213 0.4444 0.5714 0.029 Uiso 1 1 calc R . .
C3 C 0.3998(3) 0.3892(3) 0.6992(4) 0.0243(11) Uani 1 1 d . . .
C4 C 0.4540(3) 0.4052(3) 0.7981(4) 0.0254(11) Uani 1 1 d . . .
C5 C 0.4671(3) 0.4876(4) 0.8332(4) 0.0300(12) Uani 1 1 d . . .
H5A H 0.5051 0.4991 0.8996 0.036 Uiso 1 1 calc R . .
C6 C 0.4259(3) 0.5534(4) 0.7734(4) 0.0302(12) Uani 1 1 d . . .
H6A H 0.4354 0.6098 0.7991 0.036 Uiso 1 1 calc R . .
C7 C 0.4812(3) 0.3089(3) 0.9263(4) 0.0223(10) Uani 1 1 d . . .
C8 C 0.5341(2) 0.2721(3) 1.0139(4) 0.0199(10) Uani 1 1 d . . .
H8A H 0.5790 0.2698 1.0280 0.024 Uiso 1 1 calc R . .
C9 C 0.5212(2) 0.2384(3) 1.0816(3) 0.0202(10) Uani 1 1 d . . .
C10 C 0.4552(2) 0.2413(3) 1.0606(3) 0.0199(10) Uani 1 1 d . . .
H10A H 0.4465 0.2197 1.1074 0.024 Uiso 1 1 calc R . .
C11 C 0.4023(2) 0.2763(3) 0.9703(4) 0.0200(10) Uani 1 1 d . . .
C12 C 0.4155(3) 0.3112(3) 0.9041(4) 0.0236(11) Uani 1 1 d . . .
H12A H 0.3794 0.3367 0.8435 0.028 Uiso 1 1 calc R . .
C13 C 0.3227(2) 0.6092(3) 0.6115(4) 0.0230(10) Uani 1 1 d . . .
C14 C 0.5797(2) 0.2026(3) 1.1793(3) 0.0188(10) Uani 1 1 d . . .
C15 C 0.3293(2) 0.2770(3) 0.9408(3) 0.0211(10) Uani 1 1 d . . .
C16 C 0.2254(4) 0.4809(5) 0.3299(6) 0.0624(9) Uani 1 1 d . A .
H16 H 0.2585 0.4803 0.4004 0.094 Uiso 1 1 calc R . .
C17 C 0.2941(9) 0.3685(10) 0.3263(11) 0.0624(9) Uani 0.50 1 d P A 1
H17A H 0.3304 0.4054 0.3341 0.094 Uiso 0.50 1 calc PR A 1
H17B H 0.2860 0.3214 0.2811 0.094 Uiso 0.50 1 calc PR A 1
H17C H 0.3083 0.3458 0.3919 0.094 Uiso 0.50 1 calc PR A 1
C17' C 0.2509(9) 0.3251(9) 0.3201(12) 0.0624(9) Uani 0.50 1 d P A 2
H17D H 0.2108 0.2944 0.3085 0.094 Uiso 0.50 1 calc PR A 2
H17E H 0.2875 0.3245 0.3918 0.094 Uiso 0.50 1 calc PR A 2
H17F H 0.2671 0.2974 0.2827 0.094 Uiso 0.50 1 calc PR A 2
C18 C 0.1843(4) 0.4160(5) 0.1772(5) 0.0624(9) Uani 1 1 d . A .
H18A H 0.1690 0.4740 0.1518 0.094 Uiso 1 1 calc R . .
H18B H 0.1444 0.3808 0.1585 0.094 Uiso 1 1 calc R . .
H18C H 0.2076 0.3918 0.1480 0.094 Uiso 1 1 calc R . .
C19 C 0.0745(4) 0.5437(4) 0.3880(5) 0.0484(7) Uani 1 1 d . A .
H19 H 0.0369 0.5788 0.3418 0.073 Uiso 1 1 calc R . .
C20 C -0.0093(3) 0.4436(4) 0.3696(5) 0.0484(7) Uani 1 1 d . . .
H20A H -0.0408 0.4894 0.3277 0.073 Uiso 1 1 calc R . .
H20B H -0.0154 0.4305 0.4236 0.073 Uiso 1 1 calc R . .
H20C H -0.0192 0.3926 0.3285 0.073 Uiso 1 1 calc R . .
C21 C 0.1164(3) 0.4124(4) 0.4809(5) 0.0484(7) Uani 1 1 d . . .
H21A H 0.1608 0.4393 0.5059 0.073 Uiso 1 1 calc R . .
H21B H 0.1122 0.3600 0.4449 0.073 Uiso 1 1 calc R . .
H21C H 0.1132 0.3989 0.5374 0.073 Uiso 1 1 calc R . .
N1 N 0.3834(3) 0.3039(3) 0.6562(4) 0.0363(12) Uani 1 1 d . . .
N2 N 0.2306(3) 0.4182(4) 0.2841(4) 0.0624(9) Uani 1 1 d . . .
N3 N 0.0613(3) 0.4707(4) 0.4130(4) 0.0484(7) Uani 1 1 d . . .
O1 O 0.3308(2) 0.6783(2) 0.6554(3) 0.0287(8) Uani 1 1 d . . .
O2 O 0.27860(17) 0.5932(2) 0.5205(2) 0.0237(8) Uani 1 1 d . . .
O3 O 0.3478(3) 0.2978(3) 0.5648(4) 0.0524(13) Uani 1 1 d . . .
O4 O 0.4060(3) 0.2429(3) 0.7122(4) 0.0637(15) Uani 1 1 d . . .
O5 O 0.28602(17) 0.3177(2) 0.8643(3) 0.0275(8) Uani 1 1 d . . .
O6 O 0.31386(17) 0.2381(2) 0.9938(3) 0.0233(7) Uani 1 1 d . . .
O7 O 0.56833(17) 0.1776(2) 1.2433(2) 0.0236(8) Uani 1 1 d . . .
O8 O 0.63821(16) 0.1998(2) 1.1957(2) 0.0217(7) Uani 1 1 d . . .
O9 O 0.49745(19) 0.3417(3) 0.8622(3) 0.0325(9) Uani 1 1 d . . .
O10 O 0.1879(3) 0.5390(3) 0.3020(4) 0.0624(9) Uani 1 1 d . . .
O11 O 0.1331(2) 0.5696(3) 0.4210(3) 0.0484(7) Uani 1 1 d . . .
O1W O 0.2456(11) 0.1600(16) 0.3372(17) 0.071(7) Uani 0.25 1 d P . .
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
O6 Eu1 O1 70.39(12) 4_556 7_566
O6 Eu1 O2 80.26(12) 4_556 .
O1 Eu1 O2 132.53(12) 7_566 .
O6 Eu1 O5 123.52(12) 4_556 6_565
O1 Eu1 O5 89.64(13) 7_566 6_565
O2 Eu1 O5 76.25(12) . 6_565
O6 Eu1 O10 146.04(16) 4_556 .
O1 Eu1 O10 142.20(15) 7_566 .
O2 Eu1 O10 78.25(14) . .
O5 Eu1 O10 75.97(17) 6_565 .
O6 Eu1 O11 75.23(14) 4_556 .
O1 Eu1 O11 129.85(15) 7_566 .
O2 Eu1 O11 73.16(14) . .
O5 Eu1 O11 140.30(15) 6_565 .
O10 Eu1 O11 73.54(19) . .
O6 Eu1 O7 99.46(12) 4_556 3_454
O1 Eu1 O7 77.11(12) 7_566 3_454
O2 Eu1 O7 145.81(11) . 3_454
O5 Eu1 O7 127.59(12) 6_565 3_454
O10 Eu1 O7 84.37(15) . 3_454
O11 Eu1 O7 73.77(13) . 3_454
O6 Eu1 O8 136.04(11) 4_556 3_454
O1 Eu1 O8 70.26(12) 7_566 3_454
O2 Eu1 O8 142.67(11) . 3_454
O5 Eu1 O8 74.81(11) 6_565 3_454
O10 Eu1 O8 72.26(15) . 3_454
O11 Eu1 O8 118.00(14) . 3_454
O7 Eu1 O8 52.90(11) 3_454 3_454
O6 Eu1 C14 117.48(13) 4_556 3_454
O1 Eu1 C14 68.62(13) 7_566 3_454
O2 Eu1 C14 158.07(13) . 3_454
O5 Eu1 C14 101.25(13) 6_565 3_454
O10 Eu1 C14 80.01(15) . 3_454
O11 Eu1 C14 97.88(15) . 3_454
O7 Eu1 C14 26.76(13) 3_454 3_454
O8 Eu1 C14 26.48(12) 3_454 3_454
O6 Eu1 O6 74.61(12) 4_556 6_565
O1 Eu1 O6 70.12(12) 7_566 6_565
O2 Eu1 O6 66.52(11) . 6_565
O5 Eu1 O6 48.95(11) 6_565 6_565
O10 Eu1 O6 119.04(15) . 6_565
O11 Eu1 O6 132.73(13) . 6_565
O7 Eu1 O6 146.82(11) 3_454 6_565
O8 Eu1 O6 109.01(10) 3_454 6_565
C14 Eu1 O6 128.29(12) 3_454 6_565
O6 Eu1 C15 99.37(13) 4_556 6_565
O1 Eu1 C15 81.72(14) 7_566 6_565
O2 Eu1 C15 66.93(12) . 6_565
O5 Eu1 C15 24.20(12) 6_565 6_565
O10 Eu1 C15 96.01(17) . 6_565
O11 Eu1 C15 140.05(14) . 6_565
O7 Eu1 C15 144.89(12) 3_454 6_565
O8 Eu1 C15 93.65(12) 3_454 6_565
C14 Eu1 C15 118.59(13) 3_454 6_565
O6 Eu1 C15 25.04(11) 6_565 6_565
C2 C1 C6 118.5(5) . .
C2 C1 C13 120.8(4) . .
C6 C1 C13 120.7(5) . .
C1 C2 C3 120.7(5) . .
C2 C3 C4 120.0(5) . .
C2 C3 N1 117.6(5) . .
C4 C3 N1 122.5(5) . .
C5 C4 O9 118.0(5) . .
C5 C4 C3 119.3(5) . .
O9 C4 C3 122.7(5) . .
C6 C5 C4 120.8(5) . .
C5 C6 C1 120.7(5) . .
C8 C7 C12 120.9(5) . .
C8 C7 O9 116.6(4) . .
C12 C7 O9 122.5(4) . .
C7 C8 C9 119.4(4) . .
C10 C9 C8 120.2(4) . .
C10 C9 C14 120.5(4) . .
C8 C9 C14 119.2(4) . .
C11 C10 C9 119.3(4) . .
C12 C11 C10 120.4(4) . .
C12 C11 C15 117.9(4) . .
C10 C11 C15 121.8(4) . .
C7 C12 C11 119.8(4) . .
O1 C13 O2 126.7(5) . .
O1 C13 C1 116.1(4) . .
O2 C13 C1 117.2(4) . .
O8 C14 O7 122.1(4) . .
O8 C14 C9 119.2(4) . .
O7 C14 C9 118.7(4) . .
O8 C14 Eu1 63.4(2) . 3_546
O7 C14 Eu1 59.9(2) . 3_546
C9 C14 Eu1 167.3(3) . 3_546
O5 C15 O6 122.2(4) . .
O5 C15 C11 118.0(4) . .
O6 C15 C11 119.8(4) . .
O5 C15 Eu1 52.5(2) . 6_566
O6 C15 Eu1 70.9(3) . 6_566
C11 C15 Eu1 164.6(3) . 6_566
O10 C16 N2 132.5(7) . .
O11 C19 N3 123.8(7) . .
O4 N1 O3 123.4(5) . .
O4 N1 C3 118.9(5) . .
O3 N1 C3 117.7(5) . .
C16 N2 C18 117.3(6) . .
C16 N2 C17 123.0(8) . .
C18 N2 C17 115.7(8) . .
C16 N2 C17' 128.4(8) . .
C18 N2 C17' 107.2(7) . .
C17 N2 C17' 46.1(9) . .
C19 N3 C21 121.0(6) . .
C19 N3 C20 120.8(6) . .
C21 N3 C20 118.1(5) . .
C13 O1 Eu1 140.8(3) . 7_566
C13 O2 Eu1 135.7(3) . .
C15 O5 Eu1 103.3(3) . 6_566
C15 O6 Eu1 167.3(3) . 4_546
C15 O6 Eu1 84.1(3) . 6_566
Eu1 O6 Eu1 105.39(12) 4_546 6_566
C14 O7 Eu1 93.4(3) . 3_546
C14 O8 Eu1 90.1(3) . 3_546
C4 O9 C7 115.2(4) . .
C16 O10 Eu1 133.3(5) . .
C19 O11 Eu1 139.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O6 2.356(3) 4_556
Eu1 O1 2.399(3) 7_566
Eu1 O2 2.406(3) .
Eu1 O5 2.412(4) 6_565
Eu1 O10 2.412(5) .
Eu1 O11 2.426(4) .
Eu1 O7 2.432(3) 3_454
Eu1 O8 2.510(3) 3_454
Eu1 C14 2.807(5) 3_454
Eu1 O6 2.811(3) 6_565
Eu1 C15 2.959(5) 6_565
C1 C2 1.385(7) .
C1 C6 1.399(7) .
C1 C13 1.501(6) .
C2 C3 1.387(7) .
C3 C4 1.395(7) .
C3 N1 1.457(7) .
C4 C5 1.376(8) .
C4 O9 1.386(6) .
C5 C6 1.373(7) .
C7 C8 1.379(7) .
C7 C12 1.381(7) .
C7 O9 1.389(6) .
C8 C9 1.394(7) .
C9 C10 1.394(7) .
C9 C14 1.502(6) .
C10 C11 1.390(6) .
C11 C12 1.384(7) .
C11 C15 1.506(7) .
C13 O1 1.250(6) .
C13 O2 1.257(6) .
C14 O8 1.251(6) .
C14 O7 1.266(6) .
C14 Eu1 2.807(5) 3_546
C15 O5 1.247(6) .
C15 O6 1.259(6) .
C15 Eu1 2.959(5) 6_566
C16 O10 1.170(8) .
C16 N2 1.279(8) .
C17 N2 1.471(15) .
C17' N2 1.546(15) .
C18 N2 1.431(9) .
C19 O11 1.236(8) .
C19 N3 1.310(8) .
C20 N3 1.461(8) .
C21 N3 1.456(9) .
N1 O4 1.214(6) .
N1 O3 1.223(7) .
O1 Eu1 2.399(3) 7_566
O5 Eu1 2.412(4) 6_566
O6 Eu1 2.356(3) 4_546
O6 Eu1 2.811(3) 6_566
O7 Eu1 2.432(3) 3_546
O8 Eu1 2.510(3) 3_546
