#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:20:13 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180388 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/57/7205722.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_7205722
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 Eu2 O16'
_chemical_formula_weight         714.12
_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                110.70(3)
_cell_angle_beta                 110.27(3)
_cell_angle_gamma                91.49(3)
_cell_formula_units_Z            1
_cell_length_a                   6.2301(12)
_cell_length_b                   8.6277(17)
_cell_length_c                   8.9610(18)
_cell_measurement_reflns_used    3909
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.415
_cell_measurement_theta_min      3.515
_cell_volume                     416.6(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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4095
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    7.553
_exptl_absorpt_correction_T_max  0.6277
_exptl_absorpt_correction_T_min  0.2974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0155
_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)+(0.0000P)²+0.6318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0350
_refine_ls_wR_factor_ref         0.0352
_reflns_number_gt                1804
_reflns_number_total             1871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00707b.txt
_cod_data_source_block           1a
_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        416.58(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205722
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
H1WA H 1.275(8) 0.285(6) 0.304(6) 0.043(15) Uiso 1 1 d . . .
H1WB H 1.255(7) 0.341(5) 0.434(6) 0.029(11) Uiso 1 1 d . . .
H2WA H 1.135(8) 0.272(6) 0.022(6) 0.042(14) Uiso 1 1 d . . .
H2WB H 0.986(6) 0.328(5) -0.084(5) 0.020(9) Uiso 1 1 d . . .
C2 C 0.5074(5) 0.1557(3) 0.6267(3) 0.0096(5) Uani 1 1 d . . .
Eu1 Eu 0.80927(2) 0.355009(16) 0.186951(16) 0.00916(5) Uani 1 1 d . . .
C1 C 0.6457(5) 0.1426(3) 0.5298(3) 0.0104(5) Uani 1 1 d . . .
C3 C 0.6363(5) -0.0123(3) 0.4043(3) 0.0121(5) Uani 1 1 d . . .
H3 H 0.7280 -0.0201 0.3401 0.014 Uiso 1 1 calc R . .
C4 C 0.8149(5) 0.2924(3) 0.5638(4) 0.0117(5) Uani 1 1 d . . .
C5 C 0.4963(5) 0.3214(3) 0.7579(3) 0.0104(5) Uani 1 1 d . . .
C6 C 0.6074(5) -0.0373(4) -0.0111(4) 0.0127(6) Uani 1 1 d . . .
O1W O 1.1943(4) 0.3113(3) 0.3381(3) 0.0234(5) Uani 1 1 d . . .
O1 O 0.8179(4) 0.3248(3) 0.4393(3) 0.0212(5) Uani 1 1 d . . .
O2W O 1.0289(4) 0.3183(3) 0.0087(3) 0.0253(5) Uani 1 1 d . . .
O2 O 0.9472(4) 0.3754(3) 0.7177(3) 0.0175(4) Uani 1 1 d . . .
O3 O 0.4064(4) 0.4291(3) 0.7004(3) 0.0159(4) Uani 1 1 d . . .
O4 O 0.5638(4) 0.3379(3) 0.9107(3) 0.0204(5) Uani 1 1 d . . .
O5 O 0.7968(4) 0.0568(3) 0.0663(3) 0.0225(5) Uani 1 1 d . . .
O6 O 0.4304(4) 0.1918(3) 0.1061(3) 0.0185(4) 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'
Eu Eu -0.1578 3.6682 '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
_geom_angle_publ_flag
C3 C2 C1 118.9(2) 2_656 . ?
C3 C2 C5 118.0(2) 2_656 . ?
C1 C2 C5 123.0(2) . . ?
O1 Eu1 O4 144.40(8) . 1_554 ?
O1 Eu1 O2W 141.36(9) . . ?
O4 Eu1 O2W 70.70(8) 1_554 . ?
O1 Eu1 O5 87.33(8) . . ?
O4 Eu1 O5 88.74(9) 1_554 . ?
O2W Eu1 O5 75.63(9) . . ?
O1 Eu1 O1W 71.29(9) . . ?
O4 Eu1 O1W 140.92(8) 1_554 . ?
O2W Eu1 O1W 70.89(9) . . ?
O5 Eu1 O1W 75.05(9) . . ?
O1 Eu1 O2 105.90(8) . 2_766 ?
O4 Eu1 O2 98.44(8) 1_554 2_766 ?
O2W Eu1 O2 72.54(9) . 2_766 ?
O5 Eu1 O2 142.76(7) . 2_766 ?
O1W Eu1 O2 76.64(9) . 2_766 ?
O1 Eu1 O6 74.79(8) . . ?
O4 Eu1 O6 71.20(8) 1_554 . ?
O2W Eu1 O6 125.96(9) . . ?
O5 Eu1 O6 66.67(8) . . ?
O1W Eu1 O6 129.25(8) . . ?
O2 Eu1 O6 150.01(8) 2_766 . ?
O1 Eu1 O3 76.44(8) . 2_666 ?
O4 Eu1 O3 85.92(8) 1_554 2_666 ?
O2W Eu1 O3 135.40(8) . 2_666 ?
O5 Eu1 O3 143.05(7) . 2_666 ?
O1W Eu1 O3 127.80(9) . 2_666 ?
O2 Eu1 O3 74.15(7) 2_766 2_666 ?
O6 Eu1 O3 77.03(7) . 2_666 ?
C3 C1 C2 119.8(3) . . ?
C3 C1 C4 118.8(2) . . ?
C2 C1 C4 121.3(2) . . ?
C2 C3 C1 121.3(2) 2_656 . ?
O1 C4 O2 123.9(3) . . ?
O1 C4 C1 119.0(3) . . ?
O2 C4 C1 117.2(2) . . ?
O4 C5 O3 125.0(3) . . ?
O4 C5 C2 117.9(2) . . ?
O3 C5 C2 117.0(2) . . ?
O5 C6 O6 126.6(3) . 2_655 ?
O5 C6 C6 117.7(3) . 2_655 ?
O6 C6 C6 115.7(3) 2_655 2_655 ?
C4 O1 Eu1 173.9(2) . . ?
C4 O2 Eu1 123.63(18) . 2_766 ?
C5 O3 Eu1 129.61(17) . 2_666 ?
C5 O4 Eu1 160.8(2) . 1_556 ?
C6 O5 Eu1 119.33(19) . . ?
C6 O6 Eu1 117.66(18) 2_655 . ?
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
C2 C3 1.391(4) 2_656 ?
C2 C1 1.402(4) . ?
C2 C5 1.518(4) . ?
Eu1 O1 2.348(2) . ?
Eu1 O4 2.365(2) 1_554 ?
Eu1 O2W 2.388(2) . ?
Eu1 O5 2.400(2) . ?
Eu1 O1W 2.426(3) . ?
Eu1 O2 2.440(2) 2_766 ?
Eu1 O6 2.449(2) . ?
Eu1 O3 2.456(2) 2_666 ?
C1 C3 1.393(4) . ?
C1 C4 1.518(4) . ?
C3 C2 1.391(4) 2_656 ?
C4 O1 1.249(3) . ?
C4 O2 1.256(4) . ?
C5 O4 1.238(3) . ?
C5 O3 1.268(3) . ?
C6 O5 1.232(4) . ?
C6 O6 1.265(4) 2_655 ?
C6 C6 1.543(5) 2_655 ?
O2 Eu1 2.440(2) 2_766 ?
O3 Eu1 2.456(2) 2_666 ?
O4 Eu1 2.365(2) 1_556 ?
O6 C6 1.265(4) 2_655 ?
