#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:20:13 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180388 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/57/7205723.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_7205723
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 Dy2 O16'
_chemical_formula_weight         735.20
_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                110.938(2)
_cell_angle_beta                 110.025(2)
_cell_angle_gamma                91.761(2)
_cell_formula_units_Z            1
_cell_length_a                   6.2071(8)
_cell_length_b                   8.5862(18)
_cell_length_c                   8.8891(11)
_cell_measurement_reflns_used    1497
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.99
_cell_measurement_theta_min      2.58
_cell_volume                     409.34(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2197
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.152
_exptl_absorpt_correction_T_max  0.5317
_exptl_absorpt_correction_T_min  0.2174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.565
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0360P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                1429
_reflns_number_total             1542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00707b.txt
_cod_data_source_block           xa
_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_sg_symbol_H-M      P-1
_cod_database_code               7205723
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
Dy1 Dy 0.30965(5) 0.35305(3) 0.18479(3) 0.01092(12) Uani 1 1 d . . .
O1 O 0.5523(8) 0.6202(5) 0.2840(6) 0.0181(10) Uani 1 1 d . . .
O2 O 0.6835(8) 0.6747(6) 0.5649(6) 0.0211(11) Uani 1 1 d . . .
O1W O 0.6879(9) 0.3102(6) 0.3367(6) 0.0259(11) Uani 1 1 d . . .
H1A H 0.7821 0.2785 0.2912 0.039 Uiso 1 1 d R . .
H1B H 0.7661 0.3592 0.4409 0.039 Uiso 1 1 d R . .
O2W O 0.5283(8) 0.3167(6) 0.0079(6) 0.0259(11) Uani 1 1 d . . .
H2A H 0.4895 0.3535 -0.0691 0.039 Uiso 1 1 d R . .
H2B H 0.6589 0.2924 0.0251 0.039 Uiso 1 1 d R . .
O3 O 0.9033(8) 1.4326(5) 0.7026(5) 0.0142(9) Uani 1 1 d . . .
O4 O 1.0738(8) 1.3444(6) 0.9158(6) 0.0207(10) Uani 1 1 d . . .
O5 O 0.2974(8) 0.0574(6) 0.0631(6) 0.0230(11) Uani 1 1 d . . .
O6 O 0.0685(8) -0.1950(5) -0.1039(6) 0.0189(10) Uani 1 1 d . . .
C1 C 0.6832(11) 0.7062(7) 0.4388(8) 0.0127(13) Uani 1 1 d . . .
C2 C 0.8526(11) 0.8567(8) 0.4708(8) 0.0130(13) Uani 1 1 d . . .
C3 C 0.8615(11) 1.0131(8) 0.5973(8) 0.0144(13) Uani 1 1 d . . .
H3 H 0.7698 1.0220 0.6627 0.017 Uiso 1 1 calc R . .
C4 C 1.0094(11) 1.1582(7) 0.6264(8) 0.0127(13) Uani 1 1 d . . .
C5 C 0.9978(10) 1.3259(7) 0.7589(8) 0.0113(12) Uani 1 1 d . . .
C6 C 0.1078(11) -0.0373(8) -0.0116(8) 0.0161(14) 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'
Dy Dy -0.1892 4.4098 '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
O2 Dy1 O4 145.07(17) 2_666 1_444 ?
O2 Dy1 O2W 141.51(17) 2_666 . ?
O4 Dy1 O2W 70.69(16) 1_444 . ?
O2 Dy1 O5 87.94(17) 2_666 . ?
O4 Dy1 O5 90.32(17) 1_444 . ?
O2W Dy1 O5 75.34(17) . . ?
O2 Dy1 O1W 70.86(17) 2_666 . ?
O4 Dy1 O1W 141.67(17) 1_444 . ?
O2W Dy1 O1W 71.38(16) . . ?
O5 Dy1 O1W 74.98(16) . . ?
O2 Dy1 O1 104.90(15) 2_666 . ?
O4 Dy1 O1 97.46(16) 1_444 . ?
O2W Dy1 O1 73.01(17) . . ?
O5 Dy1 O1 142.62(16) . . ?
O1W Dy1 O1 76.47(16) . . ?
O2 Dy1 O6 75.18(16) 2_666 2 ?
O4 Dy1 O6 71.91(16) 1_444 2 ?
O2W Dy1 O6 126.37(17) . 2 ?
O5 Dy1 O6 67.86(15) . 2 ?
O1W Dy1 O6 129.80(16) . 2 ?
O1 Dy1 O6 149.06(16) . 2 ?
O2 Dy1 O3 76.18(16) 2_666 2_676 ?
O4 Dy1 O3 84.83(15) 1_444 2_676 ?
O2W Dy1 O3 135.36(16) . 2_676 ?
O5 Dy1 O3 143.34(15) . 2_676 ?
O1W Dy1 O3 127.52(15) . 2_676 ?
O1 Dy1 O3 73.97(15) . 2_676 ?
O6 Dy1 O3 76.14(15) 2 2_676 ?
C1 O1 Dy1 125.0(4) . . ?
C1 O2 Dy1 173.9(4) . 2_666 ?
Dy1 O1W H1A 123.7 . . ?
Dy1 O1W H1B 126.4 . . ?
H1A O1W H1B 105.2 . . ?
Dy1 O2W H2A 118.6 . . ?
Dy1 O2W H2B 128.6 . . ?
H2A O2W H2B 111.0 . . ?
C5 O3 Dy1 131.0(4) . 2_676 ?
C5 O4 Dy1 162.7(4) . 1_666 ?
C6 O5 Dy1 119.0(4) . . ?
C6 O6 Dy1 117.7(4) . 2 ?
O2 C1 O1 124.2(6) . . ?
O2 C1 C2 119.0(5) . . ?
O1 C1 C2 116.8(5) . . ?
C3 C2 C4 120.4(6) . 2_776 ?
C3 C2 C1 118.2(6) . . ?
C4 C2 C1 121.4(5) 2_776 . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C2 C4 C3 119.5(6) 2_776 . ?
C2 C4 C5 123.6(5) 2_776 . ?
C3 C4 C5 116.9(5) . . ?
O4 C5 O3 124.9(5) . . ?
O4 C5 C4 117.2(5) . . ?
O3 C5 C4 117.8(5) . . ?
O5 C6 O6 126.7(6) . . ?
O5 C6 C6 118.2(7) . 2 ?
O6 C6 C6 115.1(7) . 2 ?
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
Dy1 O2 2.308(4) 2_666 ?
Dy1 O4 2.310(4) 1_444 ?
Dy1 O2W 2.355(5) . ?
Dy1 O5 2.364(4) . ?
Dy1 O1W 2.389(5) . ?
Dy1 O1 2.396(4) . ?
Dy1 O6 2.412(4) 2 ?
Dy1 O3 2.424(4) 2_676 ?
O1 C1 1.253(7) . ?
O2 C1 1.243(7) . ?
O2 Dy1 2.308(4) 2_666 ?
O1W H1A 0.8200 . ?
O1W H1B 0.8200 . ?
O2W H2A 0.8200 . ?
O2W H2B 0.8200 . ?
O3 C5 1.262(7) . ?
O3 Dy1 2.424(4) 2_676 ?
O4 C5 1.257(7) . ?
O4 Dy1 2.310(4) 1_666 ?
O5 C6 1.228(8) . ?
O6 C6 1.271(7) . ?
O6 Dy1 2.412(4) 2 ?
C1 C2 1.518(8) . ?
C2 C3 1.394(9) . ?
C2 C4 1.390(9) 2_776 ?
C3 C4 1.414(8) . ?
C3 H3 0.9300 . ?
C4 C2 1.390(9) 2_776 ?
C4 C5 1.523(8) . ?
C6 C6 1.546(13) 2 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1A O6 0.82 2.10 2.884(7) 161.2 2_655
O1W H1B O3 0.82 2.02 2.822(6) 164.5 1_545
O2W H2A O1 0.82 1.93 2.722(6) 160.9 2_665
O2W H2B O6 0.82 1.94 2.724(6) 160.9 2_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Dy1 O1 C1 11.3(5) 2_666 . . . ?
O4 Dy1 O1 C1 164.2(5) 1_444 . . . ?
O2W Dy1 O1 C1 -128.7(5) . . . . ?
O5 Dy1 O1 C1 -95.4(5) . . . . ?
O1W Dy1 O1 C1 -54.3(5) . . . . ?
O6 Dy1 O1 C1 97.2(5) 2 . . . ?
O3 Dy1 O1 C1 81.8(5) 2_676 . . . ?
O2 Dy1 O5 C6 87.5(5) 2_666 . . . ?
O4 Dy1 O5 C6 -57.6(5) 1_444 . . . ?
O2W Dy1 O5 C6 -127.5(5) . . . . ?
O1W Dy1 O5 C6 158.3(5) . . . . ?
O1 Dy1 O5 C6 -160.3(4) . . . . ?
O6 Dy1 O5 C6 12.7(5) 2 . . . ?
O3 Dy1 O5 C6 24.2(6) 2_676 . . . ?
Dy1 O2 C1 O1 -142(4) 2_666 . . . ?
Dy1 O2 C1 C2 39(4) 2_666 . . . ?
Dy1 O1 C1 O2 -9.2(9) . . . . ?
Dy1 O1 C1 C2 170.0(4) . . . . ?
O2 C1 C2 C3 -50.9(8) . . . . ?
O1 C1 C2 C3 129.9(6) . . . . ?
O2 C1 C2 C4 131.2(6) . . . 2_776 ?
O1 C1 C2 C4 -48.1(8) . . . 2_776 ?
C4 C2 C3 C4 0.7(10) 2_776 . . . ?
C1 C2 C3 C4 -177.3(6) . . . . ?
C2 C3 C4 C2 -0.7(10) . . . 2_776 ?
C2 C3 C4 C5 176.3(6) . . . . ?
Dy1 O4 C5 O3 -131.7(12) 1_666 . . . ?
Dy1 O4 C5 C4 51.7(16) 1_666 . . . ?
Dy1 O3 C5 O4 -26.9(8) 2_676 . . . ?
Dy1 O3 C5 C4 149.6(4) 2_676 . . . ?
C2 C4 C5 O4 -114.6(7) 2_776 . . . ?
C3 C4 C5 O4 68.6(7) . . . . ?
C2 C4 C5 O3 68.6(8) 2_776 . . . ?
C3 C4 C5 O3 -108.3(6) . . . . ?
Dy1 O5 C6 O6 169.5(5) . . . . ?
Dy1 O5 C6 C6 -13.0(10) . . . 2 ?
Dy1 O6 C6 O5 168.2(5) 2 . . . ?
Dy1 O6 C6 C6 -9.4(9) 2 . . 2 ?
