#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/92/7209233.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_7209233
loop_
_publ_author_name
'Luo, Yun'
'Bernot, Kevin'
'Calvez, Guillaume'
'Freslon, Stéphane'
'Daiguebonne, Carole'
'Guillou, Olivier'
'Kerbellec, Nicolas'
'Roisnel, Thierry'
_publ_section_title
;
 1,2,4,5-Benzene-tetra-carboxylic acid: a versatile ligand for high
 dimensional lanthanide-based coordination polymers
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1882
_journal_paper_doi               10.1039/c2ce26940f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C7.5 H13.5 Er O12'
_chemical_formula_weight         462.94
_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                105.3070(7)
_cell_angle_beta                 93.8350(8)
_cell_angle_gamma                108.9350(12)
_cell_formula_units_Z            4
_cell_length_a                   10.4005(2)
_cell_length_b                   10.6486(2)
_cell_length_c                   13.6321(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1358.02(5)
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_collection       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19707
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    6.240
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.647
_refine_diff_density_min         -3.773
_refine_diff_density_rms         0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0702P)²+2.7991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                6467
_reflns_number_total             7905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26940f.txt
_cod_data_source_block           dd77
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C7.50 H13.50 Er O12'
_cod_database_code               7209233
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
Er1 Er 0.52361(2) 0.58006(2) 0.188079(18) 0.01724(8) Uani 1 1 d .
Er2 Er 1.01863(2) 1.05028(2) 0.186582(18) 0.01590(8) Uani 1 1 d .
O1 O 0.5868(4) 0.7482(4) 0.0993(3) 0.0287(9) Uani 1 1 d .
O2 O 1.1053(4) 1.2756(5) 0.1584(4) 0.0311(10) Uani 1 1 d .
O3 O 1.2218(4) 1.1405(6) 0.3078(3) 0.0349(11) Uani 1 1 d .
O4 O 0.6193(6) 0.5077(5) 0.3170(4) 0.0497(15) Uani 1 1 d .
O5 O 0.3432(5) 0.4840(6) 0.2723(4) 0.0475(14) Uani 1 1 d .
O6 O 0.4271(5) 0.7481(6) 0.2622(5) 0.0479(14) Uani 1 1 d .
O1W O 1.1745(8) 1.7266(10) 0.3290(6) 0.088(3) Uani 1 1 d .
O2W O 1.5723(9) 2.0352(9) 0.2992(8) 0.101(3) Uani 1 1 d .
O3W O 0.8596(10) 0.4871(11) 0.4098(10) 0.137(4) Uani 1 1 d .
O4W O 0.9441(12) 1.4271(11) 0.2234(8) 0.123(4) Uani 1 1 d .
O5W O 0.6366(19) 1.392(3) 0.5221(10) 0.295(13) Uani 1 1 d .
O6W O 1.3853(13) 2.203(5) 0.4893(9) 0.82(5) Uani 1 1 d .
O1A O 0.8610(4) 1.0616(4) 0.0736(3) 0.0239(9) Uani 1 1 d .
O2A O 1.1953(4) 1.0555(5) 0.0936(3) 0.0255(9) Uani 1 1 d .
O3A O 0.4610(4) 0.3309(4) 0.1170(3) 0.0240(8) Uani 1 1 d .
O4A O 0.4805(4) 0.2367(4) 0.2432(3) 0.0271(9) Uani 1 1 d .
C1A C 0.5202(5) 0.8912(6) -0.0727(4) 0.0169(10) Uani 1 1 d .
C2A C 0.6332(5) 0.9988(5) -0.0056(4) 0.0174(10) Uani 1 1 d .
C3A C 0.6119(5) 1.1055(6) 0.0658(5) 0.0201(11) Uani 1 1 d .
H3A H 0.6871 1.1769 0.1103 0.024 Uiso 1 1 calc R
C4A C 0.4694(5) 0.2340(6) 0.1508(4) 0.0182(10) Uani 1 1 d .
C5A C 0.7769(5) 1.0004(5) -0.0096(4) 0.0167(10) Uani 1 1 d .
O1B O 0.3560(4) 0.5099(5) 0.0513(4) 0.0294(10) Uani 1 1 d .
O2B O 0.7144(4) 0.5545(5) 0.1172(3) 0.0281(9) Uani 1 1 d .
O3B O 0.9221(4) 0.8168(4) 0.0596(3) 0.0222(8) Uani 1 1 d .
O4B O 1.0611(4) 0.8409(4) 0.1971(3) 0.0277(9) Uani 1 1 d .
C1B C 0.0057(5) 0.3728(6) -0.0582(4) 0.0163(10) Uani 1 1 d .
C2B C 0.1278(5) 0.4867(5) -0.0089(4) 0.0155(10) Uani 1 1 d .
C3B C 0.1209(5) 0.6111(5) 0.0487(4) 0.0190(11) Uani 1 1 d .
H3B H 0.2019 0.6854 0.0816 0.023 Uiso 1 1 calc R
C4B C 0.9903(5) 0.7684(5) 0.1096(5) 0.0202(11) Uani 1 1 d .
C5B C 0.2671(5) 0.4783(5) -0.0262(4) 0.0182(10) Uani 1 1 d .
O1C O 0.8201(4) 0.9237(4) 0.2364(3) 0.0259(9) Uani 1 1 d .
O2C O 0.7020(4) 0.7674(4) 0.3077(3) 0.0276(9) Uani 1 1 d .
O3C O 0.9676(4) 1.2011(4) 0.3200(3) 0.0275(9) Uani 1 1 d .
O4C O 0.8834(7) 1.2699(7) 0.4607(5) 0.0597(17) Uani 1 1 d .
C1C C 0.9062(5) 0.9434(6) 0.4075(4) 0.0194(10) Uani 1 1 d .
C2C C 1.0590(6) 1.1415(6) 0.5424(4) 0.0221(11) Uani 1 1 d .
H2C H 1.0996 1.2376 0.5712 0.027 Uiso 1 1 calc R
C3C C 0.9655(5) 1.0887(6) 0.4504(4) 0.0196(10) Uani 1 1 d .
C4C C 0.8022(5) 0.8739(6) 0.3104(4) 0.0199(11) Uani 1 1 d .
C5C C 0.9338(6) 1.1923(6) 0.4052(5) 0.0240(11) 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'
Er Er -0.2586 4.9576 '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 Er1 O2B 104.58(16) . .
O1B Er1 O5 84.8(2) . .
O2B Er1 O5 145.46(19) . .
O1B Er1 O2C 147.33(17) . .
O2B Er1 O2C 79.77(15) . .
O5 Er1 O2C 110.25(17) . .
O1B Er1 O6 86.00(18) . .
O2B Er1 O6 142.61(18) . .
O5 Er1 O6 69.98(19) . .
O2C Er1 O6 73.22(17) . .
O1B Er1 O1 73.30(16) . .
O2B Er1 O1 74.56(16) . .
O5 Er1 O1 139.23(18) . .
O2C Er1 O1 76.94(14) . .
O6 Er1 O1 74.50(18) . .
O1B Er1 O4 144.15(18) . .
O2B Er1 O4 81.4(2) . .
O5 Er1 O4 72.8(2) . .
O2C Er1 O4 68.27(16) . .
O6 Er1 O4 110.9(2) . .
O1 Er1 O4 140.56(16) . .
O1B Er1 O3A 73.15(15) . .
O2B Er1 O3A 76.03(15) . .
O5 Er1 O3A 75.13(17) . .
O2C Er1 O3A 137.77(14) . .
O6 Er1 O3A 140.68(16) . .
O1 Er1 O3A 127.28(15) . .
O4 Er1 O3A 74.23(16) . .
O1A Er2 O2A 101.09(15) . .
O1A Er2 O3C 91.36(15) . .
O2A Er2 O3C 137.47(15) . .
O1A Er2 O1C 80.76(15) . .
O2A Er2 O1C 149.71(16) . .
O3C Er2 O1C 72.11(15) . .
O1A Er2 O3 154.85(18) . .
O2A Er2 O3 73.77(15) . .
O3C Er2 O3 77.91(16) . .
O1C Er2 O3 116.35(16) . .
O1A Er2 O2 71.79(15) . .
O2A Er2 O2 71.52(16) . .
O3C Er2 O2 74.29(15) . .
O1C Er2 O2 135.57(15) . .
O3 Er2 O2 83.36(18) . .
O1A Er2 O4B 126.82(14) . .
O2A Er2 O4B 78.69(15) . .
O3C Er2 O4B 124.70(15) . .
O1C Er2 O4B 76.38(15) . .
O3 Er2 O4B 77.06(17) . .
O2 Er2 O4B 147.92(15) . .
O1A Er2 O3B 74.36(14) . .
O2A Er2 O3B 79.46(14) . .
O3C Er2 O3B 142.91(14) . .
O1C Er2 O3B 71.89(14) . .
O3 Er2 O3B 127.01(16) . .
O2 Er2 O3B 129.35(15) . .
O4B Er2 O3B 53.07(13) . .
O1A Er2 C4B 100.85(16) . .
O2A Er2 C4B 76.27(16) . .
O3C Er2 C4B 141.18(16) . .
O1C Er2 C4B 73.72(16) . .
O3 Er2 C4B 101.69(18) . .
O2 Er2 C4B 144.53(16) . .
O4B Er2 C4B 26.56(15) . .
O3B Er2 C4B 26.59(14) . .
C5A O1A Er2 146.8(4) . .
C5A O2A Er2 143.1(4) 2_775 .
C4A O3A Er1 135.6(4) . .
C3A C1A C2A 119.2(5) 2_675 .
C3A C1A C4A 116.7(5) 2_675 2_665
C2A C1A C4A 124.1(4) . 2_665
C3A C2A C1A 119.5(5) . .
C3A C2A C5A 119.1(5) . .
C1A C2A C5A 121.4(5) . .
C2A C3A C1A 121.3(5) . 2_675
O4A C4A O3A 126.1(5) . .
O4A C4A C1A 117.4(5) . 2_665
O3A C4A C1A 116.3(5) . 2_665
O2A C5A O1A 125.4(5) 2_775 .
O2A C5A C2A 118.4(5) 2_775 .
O1A C5A C2A 116.1(5) . .
C5B O1B Er1 176.1(4) . .
C5B O2B Er1 131.5(4) 2_665 .
C4B O3B Er2 92.5(3) . .
C4B O4B Er2 93.2(3) . .
C3B C1B C2B 119.1(5) 2_565 .
C3B C1B C4B 119.5(5) 2_565 2_665
C2B C1B C4B 121.0(4) . 2_665
C3B C2B C1B 120.1(4) . .
C3B C2B C5B 119.0(4) . .
C1B C2B C5B 120.7(4) . .
C2B C3B C1B 120.8(5) . 2_565
O4B C4B O3B 120.9(5) . .
O4B C4B C1B 120.9(5) . 2_665
O3B C4B C1B 118.0(5) . 2_665
O4B C4B Er2 60.2(3) . .
O3B C4B Er2 60.9(3) . .
C1B C4B Er2 170.1(4) 2_665 .
O2B C5B O1B 125.2(5) 2_665 .
O2B C5B C2B 116.7(5) 2_665 .
O1B C5B C2B 118.0(5) . .
C4C O1C Er2 131.9(3) . .
C4C O2C Er1 140.1(4) . .
C5C O3C Er2 132.5(4) . .
C2C C1C C3C 119.5(5) 2_776 .
C2C C1C C4C 117.5(5) 2_776 .
C3C C1C C4C 122.9(5) . .
C1C C2C C3C 122.7(5) 2_776 .
C2C C3C C1C 117.8(5) . .
C2C C3C C5C 117.4(5) . .
C1C C3C C5C 124.8(5) . .
O1C C4C O2C 123.8(5) . .
O1C C4C C1C 118.7(5) . .
O2C C4C C1C 117.5(5) . .
O4C C5C O3C 124.9(6) . .
O4C C5C C3C 115.5(6) . .
O3C C5C C3C 119.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1B 2.249(4) .
Er1 O2B 2.327(4) .
Er1 O5 2.355(5) .
Er1 O2C 2.357(4) .
Er1 O6 2.362(5) .
Er1 O1 2.365(4) .
Er1 O4 2.378(5) .
Er1 O3A 2.416(4) .
Er2 O1A 2.228(4) .
Er2 O2A 2.295(4) .
Er2 O3C 2.304(4) .
Er2 O1C 2.326(4) .
Er2 O3 2.344(4) .
Er2 O2 2.418(4) .
Er2 O4B 2.447(4) .
Er2 O3B 2.462(4) .
Er2 C4B 2.814(5) .
O1A C5A 1.258(7) .
O2A C5A 1.243(7) 2_775
O3A C4A 1.261(7) .
O4A C4A 1.249(7) .
C1A C3A 1.394(7) 2_675
C1A C2A 1.399(7) .
C1A C4A 1.511(7) 2_665
C2A C3A 1.377(7) .
C2A C5A 1.494(7) .
C3A C1A 1.394(7) 2_675
C4A C1A 1.511(7) 2_665
C5A O2A 1.243(7) 2_775
O1B C5B 1.250(7) .
O2B C5B 1.243(7) 2_665
O3B C4B 1.261(7) .
O4B C4B 1.260(7) .
C1B C3B 1.392(7) 2_565
C1B C2B 1.411(7) .
C1B C4B 1.497(7) 2_665
C2B C3B 1.378(7) .
C2B C5B 1.510(7) .
C3B C1B 1.392(7) 2_565
C4B C1B 1.497(7) 2_665
C5B O2B 1.243(7) 2_665
O1C C4C 1.255(7) .
O2C C4C 1.257(6) .
O3C C5C 1.254(7) .
O4C C5C 1.238(7) .
C1C C2C 1.386(8) 2_776
C1C C3C 1.404(7) .
C1C C4C 1.497(7) .
C2C C1C 1.386(8) 2_776
C2C C3C 1.394(7) .
C3C C5C 1.508(8) .
