#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:20:13 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180388 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/57/7205731.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_7205731
loop_
_publ_author_name
'Hou, Ke-Ling'
'Bai, Feng-Ying'
'Xing, Yong-Heng'
'Wang, Jian-Ling'
'Shi, Zhan'
_publ_section_title
;
 A novel family of 3D photoluminescent lanthanide--bta--flexible MOFs
 constructed from 1,2,4,5-benzenetetracarboxylic acid and different
 spanning of dicarboxylate acid ligands
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3884
_journal_paper_doi               10.1039/c0ce00707b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C12 H10 O16 Tb2'
_chemical_formula_weight         728.04
_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                110.89(3)
_cell_angle_beta                 110.11(3)
_cell_angle_gamma                91.64(3)
_cell_formula_units_Z            1
_cell_length_a                   6.2191(12)
_cell_length_b                   8.5786(17)
_cell_length_c                   8.9113(18)
_cell_measurement_reflns_used    3926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.505
_cell_measurement_theta_min      3.525
_cell_volume                     410.9(2)
_computing_cell_refinement       'Rgaku R-AXIS RAPID'
_computing_data_collection       'Rgaku R-AXIS RAPID'
_computing_data_reduction        'Rgaku R-AXIS RAPID'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXP-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       '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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4041
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.53
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    8.632
_exptl_absorpt_correction_T_max  0.4975
_exptl_absorpt_correction_T_min  0.2514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1864
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.330
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0152
_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)+(0.0241P)²+0.6199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                1819
_reflns_number_total             1864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00707b.txt
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        410.85(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205731
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
_atom_site_disorder_assembly
_atom_site_disorder_group
H2WB H 1.246(8) 0.346(7) 0.945(3) 0.027(14) Uiso 1 1 d D . .
H2WA H 1.294(7) 0.271(6) 0.800(5) 0.022(13) Uiso 1 1 d D . .
H1WA H 0.980(9) 0.323(8) 0.412(4) 0.038(17) Uiso 1 1 d D . .
H1WB H 1.128(8) 0.253(7) 0.513(7) 0.039(17) Uiso 1 1 d D . .
Tb1 Tb 0.80981(3) 0.353595(19) 0.685510(19) 0.00887(7) Uani 1 1 d . . .
O1 O 0.5964(5) 0.5691(3) 0.7981(4) 0.0157(5) Uani 1 1 d . . .
O5 O 0.7969(5) 0.0576(4) 0.5638(4) 0.0216(6) Uani 1 1 d . . .
O2W O 1.1919(5) 0.3106(4) 0.8364(4) 0.0225(6) Uani 1 1 d D . .
O6 O 0.4325(5) 0.1938(3) 0.6052(4) 0.0194(6) Uani 1 1 d . . .
C1 C 0.4923(6) 0.8427(5) 0.8742(4) 0.0093(6) Uani 1 1 d . . .
O1W O 1.0288(6) 0.3175(5) 0.5090(4) 0.0250(7) Uani 1 1 d D . .
C4 C 0.5026(6) 0.6757(5) 0.7414(5) 0.0108(7) Uani 1 1 d . . .
C2 C 0.6471(6) 1.1436(5) 1.0292(4) 0.0099(6) Uani 1 1 d . . .
C3 C 0.6368(6) 0.9867(5) 0.9045(5) 0.0097(6) Uani 1 1 d . . .
H3 H 0.7289 0.9776 0.8397 0.012 Uiso 1 1 calc R . .
C6 C 0.6069(6) -0.0381(5) 0.4883(5) 0.0135(7) Uani 1 1 d . . .
O2 O 0.4303(5) 0.6580(4) 0.5858(4) 0.0213(6) Uani 1 1 d . . .
C5 C 0.8145(6) 1.2931(5) 1.0615(5) 0.0105(7) Uani 1 1 d . . .
O3 O 0.9481(5) 1.3780(4) 1.2175(4) 0.0176(6) Uani 1 1 d . . .
O4 O 0.8167(5) 1.3244(4) 0.9369(4) 0.0209(6) 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'
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
_geom_angle_publ_flag
O4 Tb1 O2 144.58(11) 1_545 2_666 ?
O4 Tb1 O1W 141.42(11) 1_545 . ?
O2 Tb1 O1W 70.97(11) 2_666 . ?
O4 Tb1 O5 87.78(12) 1_545 . ?
O2 Tb1 O5 89.62(12) 2_666 . ?
O1W Tb1 O5 75.46(12) . . ?
O4 Tb1 O2W 71.38(11) 1_545 . ?
O2 Tb1 O2W 141.30(11) 2_666 . ?
O1W Tb1 O2W 70.82(11) . . ?
O5 Tb1 O2W 75.19(11) . . ?
O4 Tb1 O3 105.53(10) 1_545 2_777 ?
O2 Tb1 O3 97.72(11) 2_666 2_777 ?
O1W Tb1 O3 72.64(12) . 2_777 ?
O5 Tb1 O3 142.70(10) . 2_777 ?
O2W Tb1 O3 76.47(11) . 2_777 ?
O4 Tb1 O6 74.84(11) 1_545 . ?
O2 Tb1 O6 71.60(12) 2_666 . ?
O1W Tb1 O6 126.44(12) . . ?
O5 Tb1 O6 67.41(10) . . ?
O2W Tb1 O6 129.80(11) . . ?
O3 Tb1 O6 149.35(10) 2_777 . ?
O4 Tb1 O1 76.34(10) 1_545 . ?
O2 Tb1 O1 85.07(10) 2_666 . ?
O1W Tb1 O1 135.29(11) . . ?
O5 Tb1 O1 143.26(10) . . ?
O2W Tb1 O1 127.75(11) . . ?
O3 Tb1 O1 74.01(10) 2_777 . ?
O6 Tb1 O1 76.45(10) . . ?
C4 O1 Tb1 130.7(2) . . ?
C6 O5 Tb1 119.5(2) . . ?
C6 O6 Tb1 117.8(2) 2_656 . ?
C3 C1 C2 119.2(3) . 2_677 ?
C3 C1 C4 117.6(3) . . ?
C2 C1 C4 123.1(3) 2_677 . ?
O2 C4 O1 124.9(3) . . ?
O2 C4 C1 117.8(3) . . ?
O1 C4 C1 117.1(3) . . ?
C3 C2 C1 119.1(3) . 2_677 ?
C3 C2 C5 119.2(3) . . ?
C1 C2 C5 121.7(3) 2_677 . ?
C2 C3 C1 121.7(3) . . ?
O5 C6 O6 127.0(4) . 2_656 ?
O5 C6 C6 117.4(4) . 2_656 ?
O6 C6 C6 115.5(4) 2_656 2_656 ?
C4 O2 Tb1 161.7(3) . 2_666 ?
O4 C5 O3 124.1(3) . . ?
O4 C5 C2 119.2(3) . . ?
O3 C5 C2 116.7(3) . . ?
C5 O3 Tb1 124.1(2) . 2_777 ?
C5 O4 Tb1 174.1(3) . 1_565 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O4 2.328(3) 1_545 ?
Tb1 O2 2.329(3) 2_666 ?
Tb1 O1W 2.361(3) . ?
Tb1 O5 2.365(3) . ?
Tb1 O2W 2.408(3) . ?
Tb1 O3 2.409(3) 2_777 ?
Tb1 O6 2.421(3) . ?
Tb1 O1 2.433(3) . ?
O1 C4 1.261(5) . ?
O5 C6 1.235(5) . ?
O6 C6 1.259(5) 2_656 ?
C1 C3 1.392(5) . ?
C1 C2 1.398(5) 2_677 ?
C1 C4 1.519(5) . ?
C4 O2 1.251(5) . ?
C2 C3 1.390(5) . ?
C2 C1 1.398(5) 2_677 ?
C2 C5 1.506(5) . ?
C6 O6 1.259(5) 2_656 ?
C6 C6 1.544(7) 2_656 ?
O2 Tb1 2.329(3) 2_666 ?
C5 O4 1.235(4) . ?
C5 O3 1.266(5) . ?
O3 Tb1 2.409(3) 2_777 ?
O4 Tb1 2.328(3) 1_565 ?
