#------------------------------------------------------------------------------
#$Date: 2016-01-01 11:20:56 +0200 (Fri, 01 Jan 2016) $
#$Revision: 171869 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/77/7037793.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_7037793
loop_
_publ_author_name
'Calahorro, Antonio J.'
'Oyarzabal, Itziar'
'Fernández, Belén'
'Seco, José M'
'Tian, Tian'
'Fairen-Jimenez, David'
'Colacio, Enrique'
'Rodríguez-Diéguez, Antonio'
_publ_section_title
;
 Rare earth anthracenedicarboxylate metal-organic frameworks: slow
 relaxation of magnetization of Nd(3+), Gd(3+), Dy(3+), Er(3+) and Yb(3+)
 based materials.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              591
_journal_page_last               598
_journal_paper_doi               10.1039/c5dt03946k
_journal_volume                  45
_journal_year                    2015
_chemical_formula_sum            'C33 H33 N3 O9 Tb'
_chemical_formula_weight         774.54
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-11-10 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                107.539(5)
_cell_angle_beta                 90.086(6)
_cell_angle_gamma                92.356(6)
_cell_formula_units_Z            2
_cell_length_a                   10.468(5)
_cell_length_b                   11.356(5)
_cell_length_c                   13.089(6)
_cell_measurement_reflns_used    1474
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.45
_cell_measurement_theta_min      2.52
_cell_volume                     1482.2(12)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker Apex II'
_computing_molecular_graphics    'ViewerLite 5.0 (Acccelrys)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.1336
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16407
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.540
_diffrn_reflns_theta_min         1.632
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.449
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.551
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0470P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4580
_reflns_number_total             6811
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03946k2.cif
_cod_data_source_block           Comp4_Tb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        1482.1(12)
_cod_database_code               7037793
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Tb1 Tb 0.48066(3) 0.45339(3) 0.33946(3) 0.02733(11) Uani 1 1 d . .
C1A C 0.4989(8) 0.2333(6) 0.1704(5) 0.0369(18) Uani 1 1 d . .
C1B C 0.5084(6) 0.7456(6) 0.5064(6) 0.0311(16) Uani 1 1 d . .
C1C C 0.2671(7) 0.4913(6) 0.5606(6) 0.0330(16) Uani 1 1 d . .
C2A C 0.5007(8) 0.1154(7) 0.0868(6) 0.044(2) Uani 1 1 d . .
C2B C 0.5062(7) 0.8801(6) 0.5067(6) 0.0322(16) Uani 1 1 d . .
C2C C 0.1295(6) 0.4962(7) 0.5281(6) 0.0351(17) Uani 1 1 d . .
C2D C 0.5839(9) 0.6280(10) 0.1983(7) 0.064(3) Uani 1 1 d . .
H2D H 0.5697 0.6903 0.2617 0.077 Uiso 1 1 calc R U
C2E C 0.1916(12) 0.4844(11) 0.2373(9) 0.083(3) Uani 1 1 d . .
H2E H 0.1922 0.4047 0.1900 0.099 Uiso 1 1 calc R U
C3A C 0.4520(9) 0.0055(8) 0.1017(7) 0.062(2) Uani 1 1 d . .
C3B C 0.3914(7) 0.9398(6) 0.5256(6) 0.0377(18) Uani 1 1 d . .
C3C C 0.0768(7) 0.4028(7) 0.4412(6) 0.0371(17) Uani 1 1 d . .
C4A C 0.4032(10) 0.0007(9) 0.2057(7) 0.073(3) Uani 1 1 d . .
H4A H 0.4104 0.0716 0.2643 0.088 Uiso 1 1 calc R U
C4B C 0.2763(8) 0.8845(8) 0.5527(8) 0.063(3) Uani 1 1 d . .
H4B H 0.2784 0.8054 0.5596 0.076 Uiso 1 1 calc R U
C4C C 0.1483(7) 0.3031(7) 0.3811(7) 0.050(2) Uani 1 1 d . .
H4C H 0.2334 0.2990 0.4000 0.060 Uiso 1 1 calc R U
C4D C 0.6800(11) 0.5674(12) 0.0258(9) 0.106(4) Uani 1 1 d . .
H4D1 H 0.6634 0.4867 0.0332 0.158 Uiso 1 1 d R U
H4D2 H 0.7676 0.5755 0.0062 0.158 Uiso 1 1 d R U
H4D3 H 0.6248 0.5785 -0.0290 0.158 Uiso 1 1 d R U
C4E C 0.0692(14) 0.6627(14) 0.3046(11) 0.130(5) Uani 1 1 d . .
H4E1 H 0.1373 0.6844 0.3570 0.196 Uiso 1 1 d R U
H4E2 H -0.0110 0.6616 0.3399 0.196 Uiso 1 1 d R U
H4E3 H 0.0682 0.7224 0.2660 0.196 Uiso 1 1 d R U
C5A C 0.3490(13) -0.1020(10) 0.2188(9) 0.107(5) Uani 1 1 d . .
H5A H 0.3145 -0.0996 0.2848 0.128 Uiso 1 1 calc R U
C5B C 0.1658(9) 0.9419(10) 0.5686(10) 0.094(4) Uani 1 1 d . .
H5B H 0.0918 0.9014 0.5824 0.113 Uiso 1 1 calc R U
C5C C 0.0956(8) 0.2130(8) 0.2963(7) 0.064(3) Uani 1 1 d . .
H5C H 0.1442 0.1479 0.2581 0.077 Uiso 1 1 calc R U
C5D C 0.7073(12) 0.7837(12) 0.1400(11) 0.126(6) Uani 1 1 d . .
H5D1 H 0.6592 0.8413 0.1933 0.190 Uiso 1 1 d R U
H5D2 H 0.7015 0.8024 0.0733 0.190 Uiso 1 1 d R U
H5D3 H 0.7953 0.7900 0.1626 0.190 Uiso 1 1 d R U
C5E C -0.0111(14) 0.4946(15) 0.1592(11) 0.144(6) Uani 1 1 d . .
H5E1 H -0.0019 0.5246 0.0983 0.216 Uiso 1 1 d R U
H5E2 H -0.0923 0.5171 0.1917 0.216 Uiso 1 1 d R U
H5E3 H -0.0065 0.4063 0.1365 0.216 Uiso 1 1 d R U
C6A C 0.3427(13) -0.2154(10) 0.1336(9) 0.108(5) Uani 1 1 d . .
H6A H 0.3063 -0.2868 0.1443 0.129 Uiso 1 1 calc R U
C6B C 0.1621(9) 1.0634(10) 0.5644(10) 0.096(4) Uani 1 1 d . .
H6B H 0.0855 1.1037 0.5772 0.115 Uiso 1 1 calc R U
C6C C -0.0330(8) 0.2184(8) 0.2666(7) 0.061(3) Uani 1 1 d . .
H6C H -0.0682 0.1575 0.2076 0.073 Uiso 1 1 calc R U
C7A C 0.3914(10) -0.2178(9) 0.0352(8) 0.080(3) Uani 1 1 d . .
H7A H 0.3875 -0.2922 -0.0199 0.096 Uiso 1 1 calc R U
C7B C 0.2671(8) 1.1231(8) 0.5423(7) 0.060(3) Uani 1 1 d . .
H7B H 0.2620 1.2042 0.5408 0.072 Uiso 1 1 calc R U
C7C C -0.1058(7) 0.3111(8) 0.3226(6) 0.049(2) Uani 1 1 d . .
H7C H -0.1911 0.3119 0.3028 0.058 Uiso 1 1 calc R U
C8A C 0.4477(9) -0.1101(8) 0.0142(7) 0.062(3) Uani 1 1 d . .
C8B C 0.3858(7) 1.0642(6) 0.5211(6) 0.0351(17) Uani 1 1 d . .
C8C C -0.0536(7) 0.4079(7) 0.4121(6) 0.0386(18) Uani 1 1 d . .
N3D N 0.6563(8) 0.6599(8) 0.1258(7) 0.077(3) Uani 1 1 d . .
N3E N 0.0878(8) 0.5477(11) 0.2346(9) 0.088(3) Uani 1 1 d . .
O1A O 0.3911(5) 0.2814(4) 0.1952(4) 0.0414(13) Uani 1 1 d . .
O1B O 0.4931(5) 0.6670(4) 0.4158(4) 0.0342(11) Uani 1 1 d . .
O1C O 0.3570(4) 0.5052(4) 0.5018(4) 0.0375(12) Uani 1 1 d . .
O1D O 0.5349(5) 0.5271(5) 0.1906(4) 0.0505(15) Uani 1 1 d . .
O1E O 0.2828(6) 0.5186(6) 0.2930(5) 0.0574(17) Uani 1 1 d . .
O2A O 0.5982(5) 0.2828(5) 0.2172(4) 0.0479(14) Uani 1 1 d . .
O2B O 0.5274(5) 0.7244(4) 0.5925(4) 0.0382(12) Uani 1 1 d . .
O2C O 0.7115(5) 0.5169(5) 0.3480(4) 0.0444(13) 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'
Tb Tb -0.1723 4.1537 '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
O1B Tb1 O1E 75.84(19) . .
O1B Tb1 O1D 76.87(17) . .
O1E Tb1 O1D 77.1(2) . .
O1B Tb1 O1C 71.57(16) . .
O1E Tb1 O1C 74.28(18) . .
O1D Tb1 O1C 141.51(18) . .
O1B Tb1 O1A 145.92(17) . .
O1E Tb1 O1A 74.20(19) . .
O1D Tb1 O1A 80.94(18) . .
O1C Tb1 O1A 114.62(17) . .
O1B Tb1 O2B 135.46(15) . 2_666
O1E Tb1 O2B 116.73(18) . 2_666
O1D Tb1 O2B 145.65(17) . 2_666
O1C Tb1 O2B 71.78(16) . 2_666
O1A Tb1 O2B 73.95(16) . 2_666
O1B Tb1 O2A 141.18(17) . .
O1E Tb1 O2A 123.15(19) . .
O1D Tb1 O2A 75.73(19) . .
O1C Tb1 O2A 142.25(17) . .
O1A Tb1 O2A 52.87(17) . .
O2B Tb1 O2A 70.49(17) 2_666 .
O1B Tb1 O2C 73.65(17) . .
O1E Tb1 O2C 139.00(19) . .
O1D Tb1 O2C 69.81(18) . .
O1C Tb1 O2C 119.65(16) . .
O1A Tb1 O2C 121.84(17) . .
O2B Tb1 O2C 104.22(17) 2_666 .
O2A Tb1 O2C 71.37(17) . .
O1B Tb1 O1C 74.65(16) . 2_666
O1E Tb1 O1C 141.51(18) . 2_666
O1D Tb1 O1C 118.76(17) . 2_666
O1C Tb1 O1C 73.32(17) . 2_666
O1A Tb1 O1C 139.31(16) . 2_666
O2B Tb1 O1C 71.28(15) 2_666 2_666
O2A Tb1 O1C 95.28(16) . 2_666
O2C Tb1 O1C 50.58(15) . 2_666
O1B Tb1 C1A 154.25(19) . .
O1E Tb1 C1A 99.4(2) . .
O1D Tb1 C1A 77.4(2) . .
O1C Tb1 C1A 132.26(19) . .
O1A Tb1 C1A 26.91(19) . .
O2B Tb1 C1A 69.56(19) 2_666 .
O2A Tb1 C1A 25.96(18) . .
O2C Tb1 C1A 96.4(2) . .
O1C Tb1 C1A 117.7(2) 2_666 .
O1B Tb1 C1C 74.93(18) . 2_666
O1E Tb1 C1C 150.7(2) . 2_666
O1D Tb1 C1C 94.8(2) . 2_666
O1C Tb1 C1C 97.67(19) . 2_666
O1A Tb1 C1C 132.96(18) . 2_666
O2B Tb1 C1C 85.81(18) 2_666 2_666
O2A Tb1 C1C 80.53(19) . 2_666
O2C Tb1 C1C 25.29(17) . 2_666
O1C Tb1 C1C 25.52(16) 2_666 2_666
C1A Tb1 C1C 106.2(2) . 2_666
O2A C1A O1A 121.6(6) . .
O2A C1A C2A 120.7(7) . .
O1A C1A C2A 117.7(7) . .
O2A C1A Tb1 62.1(4) . .
O1A C1A Tb1 59.5(3) . .
C2A C1A Tb1 175.6(6) . .
O2B C1B O1B 126.7(6) . .
O2B C1B C2B 118.4(6) . .
O1B C1B C2B 114.9(6) . .
O2C C1C O1C 120.9(7) 2_666 .
O2C C1C C2C 117.6(6) 2_666 .
O1C C1C C2C 121.3(7) . .
O2C C1C Tb1 58.2(4) 2_666 2_666
O1C C1C Tb1 63.5(4) . 2_666
C2C C1C Tb1 164.8(5) . 2_666
C3A C2A C8A 117.9(7) . 2_655
C3A C2A C1A 122.4(7) . .
C8A C2A C1A 119.6(7) 2_655 .
C8B C2B C3B 121.3(6) 2_676 .
C8B C2B C1B 119.5(6) 2_676 .
C3B C2B C1B 118.9(6) . .
C3C C2C C8C 120.3(7) . 2_566
C3C C2C C1C 119.6(6) . .
C8C C2C C1C 120.1(6) 2_566 .
O1D C2D N3D 127.2(10) . .
O1E C2E N3E 127.0(12) . .
C2A C3A C8A 121.2(8) . .
C2A C3A C4A 121.8(8) . .
C8A C3A C4A 117.0(8) . .
C2B C3B C4B 123.1(7) . .
C2B C3B C8B 119.8(7) . .
C4B C3B C8B 117.0(7) . .
C2C C3C C4C 122.2(7) . .
C2C C3C C8C 119.0(7) . .
C4C C3C C8C 118.9(7) . .
C5A C4A C3A 122.1(9) . .
C5B C4B C3B 122.6(8) . .
C5C C4C C3C 121.4(8) . .
C4A C5A C6A 121.4(10) . .
C4B C5B C6B 119.6(9) . .
C4C C5C C6C 119.9(8) . .
C7A C6A C5A 119.1(10) . .
C7B C6B C5B 121.4(9) . .
C7C C6C C5C 120.8(8) . .
C6A C7A C8A 122.7(9) . .
C6B C7B C8B 121.0(8) . .
C6C C7C C8C 120.9(7) . .
C2A C8A C7A 121.6(8) 2_655 .
C2A C8A C3A 120.8(8) 2_655 .
C7A C8A C3A 117.6(9) . .
C2B C8B C7B 122.8(7) 2_676 .
C2B C8B C3B 118.8(6) 2_676 .
C7B C8B C3B 118.4(7) . .
C2C C8C C3C 120.7(7) 2_566 .
C2C C8C C7C 121.2(7) 2_566 .
C3C C8C C7C 118.1(7) . .
C2D N3D C4D 118.7(9) . .
C2D N3D C5D 123.6(10) . .
C4D N3D C5D 117.6(9) . .
C2E N3E C4E 123.1(12) . .
C2E N3E C5E 119.8(13) . .
C4E N3E C5E 117.1(10) . .
C1A O1A Tb1 93.6(4) . .
C1B O1B Tb1 139.3(4) . .
C1C O1C Tb1 155.0(5) . .
C1C O1C Tb1 91.0(4) . 2_666
Tb1 O1C Tb1 106.68(17) . 2_666
C2D O1D Tb1 124.7(6) . .
C2E O1E Tb1 142.6(7) . .
C1A O2A Tb1 92.0(4) . .
C1B O2B Tb1 137.8(4) . 2_666
C1C O2C Tb1 96.5(4) 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1B 2.326(4) .
Tb1 O1E 2.367(6) .
Tb1 O1D 2.401(5) .
Tb1 O1C 2.420(5) .
Tb1 O1A 2.425(5) .
Tb1 O2B 2.438(5) 2_666
Tb1 O2A 2.482(5) .
Tb1 O2C 2.486(5) .
Tb1 O1C 2.600(5) 2_666
Tb1 C1A 2.808(7) .
Tb1 C1C 2.905(7) 2_666
C1A O2A 1.230(8) .
C1A O1A 1.273(8) .
C1A C2A 1.452(9) .
C1B O2B 1.240(8) .
C1B O1B 1.257(7) .
C1B C2B 1.527(9) .
C1C O2C 1.249(8) 2_666
C1C O1C 1.252(8) .
C1C C2C 1.509(9) .
C1C Tb1 2.905(7) 2_666
C2A C3A 1.396(11) .
C2A C8A 1.415(11) 2_655
C2B C8B 1.376(9) 2_676
C2B C3B 1.390(10) .
C2C C3C 1.395(10) .
C2C C8C 1.411(10) 2_566
C2D O1D 1.212(10) .
C2D N3D 1.338(10) .
C2E O1E 1.179(12) .
C2E N3E 1.333(12) .
C3A C8A 1.458(12) .
C3A C4A 1.471(12) .
C3B C4B 1.431(10) .
C3B C8B 1.435(9) .
C3C C4C 1.413(10) .
C3C C8C 1.424(10) .
C4A C5A 1.334(13) .
C4B C5B 1.337(12) .
C4C C5C 1.361(11) .
C4D N3D 1.440(13) .
C4E N3E 1.372(15) .
C5A C6A 1.426(14) .
C5B C6B 1.400(12) .
C5C C6C 1.409(11) .
C5D N3D 1.442(13) .
C5E N3E 1.413(15) .
C6A C7A 1.379(13) .
C6B C7B 1.345(12) .
C6C C7C 1.353(11) .
C7A C8A 1.436(12) .
C7B C8B 1.423(10) .
C7C C8C 1.432(10) .
C8A C2A 1.415(11) 2_655
C8B C2B 1.376(9) 2_676
C8C C2C 1.411(10) 2_566
O1C Tb1 2.600(5) 2_666
O2B Tb1 2.438(5) 2_666
O2C C1C 1.249(8) 2_666
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 277 37 ' '
