#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/92/7209237.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_7209237
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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C15 H26 Er2 O23.5'
_chemical_formula_sum            'C15 H26 Er2 O23.5'
_chemical_formula_weight         916.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-11-22T13:51:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.5950(10)
_cell_angle_beta                 99.6200(10)
_cell_angle_gamma                108.8430(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4135(2)
_cell_length_b                   10.5541(2)
_cell_length_c                   14.0372(4)
_cell_measurement_reflns_used    13261
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.032
_cell_measurement_theta_min      0.998
_cell_measurement_wavelength     0.71073
_cell_volume                     1398.72(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18410
_diffrn_reflns_theta_full        32.04
_diffrn_reflns_theta_max         32.04
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    6.056
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_correction_T_min  0.105
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
'P. Coppens in Crystallographic Computing ed F.R. Ahmed, S.R. Hall and C.P. Huber,
Copenhagen, Munksgaard, (1970) pp 255-270'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.97
_refine_diff_density_min         -3.51
_refine_diff_density_rms         0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         9635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0353P)²+6.7749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                8099
_reflns_number_total             9635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26940f.txt
_cod_data_source_block           job
_cod_original_cell_volume        1398.72(5)
_cod_original_formula_sum        'C15 H26 Er2 O23.50'
_cod_database_code               7209237
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 1.035843(18) 0.535827(18) 0.178552(14) 0.01442(5) Uani 1 1 d .
Er2 Er 0.458221(18) -0.065384(18) -0.181988(14) 0.01567(5) Uani 1 1 d .
O1 O 0.4001(4) -0.2405(3) -0.0955(3) 0.0265(7) Uani 1 1 d .
O2 O 1.2464(4) 0.6164(5) 0.3011(3) 0.0406(10) Uani 1 1 d .
O3 O 0.6383(4) 0.0405(4) -0.2567(4) 0.0415(10) Uani 1 1 d .
O4 O 0.3576(5) 0.0153(4) -0.3104(3) 0.0453(12) Uani 1 1 d .
O5 O 0.5523(5) -0.2245(4) -0.2508(4) 0.0461(12) Uani 1 1 d .
O6 O 1.1188(4) 0.7644(3) 0.1462(3) 0.0272(7) Uani 1 1 d .
O1A O 0.6376(4) -0.0069(4) -0.0469(3) 0.0278(8) Uani 1 1 d .
O2A O 0.2730(4) -0.0420(4) -0.1164(3) 0.0280(8) Uani 1 1 d .
O3A O 0.9238(3) 0.3101(3) 0.0574(2) 0.0191(6) Uani 1 1 d .
O4A O 1.0802(4) 0.3249(3) 0.1890(3) 0.0270(8) Uani 1 1 d .
C1A C 0.9983(4) 0.1208(4) 0.0557(3) 0.0171(8) Uani 1 1 d .
C2A C 0.8723(4) 0.0120(4) 0.0095(3) 0.0157(7) Uani 1 1 d .
C3A C 1.1248(4) 0.1089(4) 0.0468(3) 0.0169(8) Uani 1 1 d .
H3A H 1.2079 0.1817 0.0783 0.02 Uiso 1 1 calc R
C4A C 0.9991(4) 0.2586(4) 0.1056(4) 0.0184(8) Uani 1 1 d .
C5A C 0.7350(4) 0.0177(4) 0.0270(4) 0.0175(8) Uani 1 1 d .
O1B O 0.8688(3) 0.5575(3) 0.0677(3) 0.0231(7) Uani 1 1 d .
O2B O 1.2068(3) 0.5494(4) 0.0932(3) 0.0242(7) Uani 1 1 d .
O3B O 0.5256(3) 0.1783(3) -0.1144(3) 0.0208(6) Uani 1 1 d .
O4B O 0.4973(6) 0.2849(5) -0.2363(4) 0.0470(8) Uani 1 1 d .
C1B C 0.5119(4) 0.3982(4) -0.0719(3) 0.0157(7) Uani 1 1 d .
C2B C 0.6316(4) 0.4984(4) -0.0068(3) 0.0155(7) Uani 1 1 d .
C3B C 0.6188(4) 0.5993(4) 0.0649(4) 0.0188(8) Uani 1 1 d .
H3B H 0.6985 0.6655 0.1085 0.023 Uiso 1 1 calc R
C4B C 0.5151(4) 0.2795(4) -0.1470(3) 0.0170(8) Uani 1 1 d .
C5B C 0.7748(4) 0.5014(4) -0.0118(3) 0.0156(7) Uani 1 1 d .
O1C O 0.8457(4) 0.4070(4) 0.2294(3) 0.0248(7) Uani 1 1 d .
O2C O 0.2738(4) -0.2477(4) -0.2991(3) 0.0292(8) Uani 1 1 d .
O3C O 0.9998(5) 0.6842(4) 0.2989(3) 0.0330(9) Uani 1 1 d .
O4C O 0.8753(5) 0.7451(5) 0.3942(4) 0.0470(8) Uani 1 1 d .
C1C C 0.9698(5) 0.5801(5) 0.4349(4) 0.0215(9) Uani 1 1 d .
C2C C 0.9171(5) 0.4352(4) 0.4039(3) 0.0205(8) Uani 1 1 d .
C3C C 0.9489(5) 0.3583(5) 0.4697(4) 0.0251(10) Uani 1 1 d .
H3C H 0.9143 0.2627 0.4487 0.03 Uiso 1 1 calc R
C4C C 0.9438(5) 0.6740(5) 0.3697(4) 0.0248(9) Uani 1 1 d .
C5C C 0.8231(4) 0.3577(4) 0.3033(3) 0.0178(8) Uani 1 1 d .
O2W O 0.9472(8) 0.9075(7) 0.2191(6) 0.084(2) Uani 1 1 d .
O1W O 0.8041(7) 0.8132(7) 0.6929(5) 0.077(2) Uani 1 1 d .
O3W O 0.5761(10) 0.5065(8) 0.3015(8) 0.122(4) Uani 1 1 d .
O7W O 0.662(2) 0.712(3) 0.5006(11) 0.159(11) Uani 0.5 1 d P
O4W O 0.6224(9) 0.2577(13) 0.4969(6) 0.142(5) Uani 1 1 d .
O5W O 0.8659(15) 0.0005(12) 0.4450(14) 0.125(8) Uani 0.5 1 d P
O6W O 0.631(2) 0.002(2) 0.5490(10) 0.119(7) Uani 0.5 1 d P
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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 O3C 89.72(14) . .
O1B Er1 O2B 101.92(13) . .
O3C Er1 O2B 134.76(14) . .
O1B Er1 O1C 81.96(13) . .
O3C Er1 O1C 73.85(13) . .
O2B Er1 O1C 150.54(13) . .
O1B Er1 O2 155.02(15) . .
O3C Er1 O2 76.91(16) . .
O2B Er1 O2 74.61(15) . .
O1C Er1 O2 113.50(15) . .
O1B Er1 O6 70.84(12) . .
O3C Er1 O6 72.01(13) . .
O2B Er1 O6 71.10(13) . .
O1C Er1 O6 135.88(13) . .
O2 Er1 O6 84.88(15) . .
O1B Er1 O4A 126.67(12) . .
O3C Er1 O4A 128.51(14) . .
O2B Er1 O4A 77.72(13) . .
O1C Er1 O4A 76.79(13) . .
O2 Er1 O4A 77.40(14) . .
O6 Er1 O4A 147.27(13) . .
O1B Er1 O3A 73.91(11) . .
O3C Er1 O3A 143.68(13) . .
O2B Er1 O3A 81.05(11) . .
O1C Er1 O3A 71.91(12) . .
O2 Er1 O3A 128.46(13) . .
O6 Er1 O3A 128.51(12) . .
O4A Er1 O3A 53.12(11) . .
O1B Er1 C4A 100.49(13) . .
O3C Er1 C4A 144.45(14) . .
O2B Er1 C4A 76.56(13) . .
O1C Er1 C4A 74.03(13) . .
O2 Er1 C4A 102.62(15) . .
O6 Er1 C4A 143.50(13) . .
O4A Er1 C4A 26.59(12) . .
O3A Er1 C4A 26.61(12) . .
O1A Er2 O2A 104.40(14) . .
O1A Er2 O1 73.23(13) . .
O2A Er2 O1 74.72(13) . .
O1A Er2 O4 144.52(14) . .
O2A Er2 O4 82.59(17) . .
O1 Er2 O4 140.80(14) . .
O1A Er2 O5 85.69(16) . .
O2A Er2 O5 144.54(15) . .
O1 Er2 O5 76.01(16) . .
O4 Er2 O5 108.90(19) . .
O1A Er2 O3 83.09(16) . .
O2A Er2 O3 145.11(15) . .
O1 Er2 O3 138.81(15) . .
O4 Er2 O3 73.18(18) . .
O5 Er2 O3 68.91(16) . .
O1A Er2 O2C 145.99(13) . .
O2A Er2 O2C 81.69(14) . .
O1 Er2 O2C 76.41(12) . .
O4 Er2 O2C 68.90(13) . .
O5 Er2 O2C 72.30(16) . .
O3 Er2 O2C 111.23(14) . .
O1A Er2 O3B 73.24(12) . .
O2A Er2 O3B 74.92(12) . .
O1 Er2 O3B 126.61(12) . .
O4 Er2 O3B 75.31(13) . .
O5 Er2 O3B 139.92(14) . .
O3 Er2 O3B 74.89(13) . .
O2C Er2 O3B 139.26(13) . .
C5A O1A Er2 176.6(3) . .
C5A O2A Er2 129.5(3) 2_655 .
C4A O3A Er1 91.8(3) . .
C4A O4A Er1 93.5(3) . .
C3A C1A C2A 120.7(4) . .
C3A C1A C4A 118.3(4) . .
C2A C1A C4A 120.6(4) . .
C3A C2A C1A 119.1(4) 2_755 .
C3A C2A C5A 119.4(4) 2_755 .
C1A C2A C5A 121.3(4) . .
C1A C3A C2A 120.2(4) . 2_755
C1A C3A H3A 119.9 . .
C2A C3A H3A 119.9 2_755 .
O3A C4A O4A 121.2(4) . .
O3A C4A C1A 117.4(4) . .
O4A C4A C1A 121.1(4) . .
O3A C4A Er1 61.6(2) . .
O4A C4A Er1 59.9(2) . .
C1A C4A Er1 169.5(3) . .
O1A C5A O2A 125.4(4) . 2_655
O1A C5A C2A 118.3(4) . .
O2A C5A C2A 116.3(4) 2_655 .
C5B O1B Er1 146.8(3) . .
C5B O2B Er1 141.2(3) 2_765 .
C4B O3B Er2 136.1(3) . .
C3B C1B C2B 119.6(4) 2_665 .
C3B C1B C4B 116.8(4) 2_665 .
C2B C1B C4B 123.5(4) . .
C3B C2B C1B 119.8(4) . .
C3B C2B C5B 118.4(4) . .
C1B C2B C5B 121.7(4) . .
C1B C3B C2B 120.6(4) 2_665 .
C1B C3B H3B 119.7 2_665 .
C2B C3B H3B 119.7 . .
O4B C4B O3B 125.4(4) . .
O4B C4B C1B 118.1(4) . .
O3B C4B C1B 116.3(4) . .
O2B C5B O1B 125.1(4) 2_765 .
O2B C5B C2B 118.5(4) 2_765 .
O1B C5B C2B 116.4(4) . .
C5C O1C Er1 137.5(3) . .
C5C O2C Er2 140.5(3) 2_655 .
C4C O3C Er1 135.8(3) . .
C3C C1C C2C 118.7(4) 2_766 .
C3C C1C C4C 117.3(4) 2_766 .
C2C C1C C4C 124.0(4) . .
C3C C2C C1C 119.4(4) . .
C3C C2C C5C 117.6(4) . .
C1C C2C C5C 123.0(4) . .
C1C C3C C2C 121.9(4) 2_766 .
C1C C3C H3C 119 2_766 .
C2C C3C H3C 119 . .
O3C C4C O4C 122.7(5) . .
O3C C4C C1C 119.0(4) . .
O4C C4C C1C 118.1(5) . .
O2C C5C O1C 124.4(4) 2_655 .
O2C C5C C2C 117.1(4) 2_655 .
O1C C5C C2C 118.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1B 2.229(3) .
Er1 O3C 2.271(4) .
Er1 O2B 2.287(3) .
Er1 O1C 2.310(3) .
Er1 O2 2.353(4) .
Er1 O6 2.433(3) .
Er1 O4A 2.437(3) .
Er1 O3A 2.474(3) .
Er1 C4A 2.811(4) .
Er2 O1A 2.269(4) .
Er2 O2A 2.336(3) .
Er2 O1 2.351(4) .
Er2 O4 2.352(4) .
Er2 O5 2.356(4) .
Er2 O3 2.358(4) .
Er2 O2C 2.366(3) .
Er2 O3B 2.409(3) .
O1A C5A 1.249(6) .
O2A C5A 1.259(6) 2_655
O3A C4A 1.260(5) .
O4A C4A 1.261(6) .
C1A C3A 1.387(6) .
C1A C2A 1.398(6) .
C1A C4A 1.502(6) .
C2A C3A 1.396(6) 2_755
C2A C5A 1.509(6) .
C3A C2A 1.396(6) 2_755
C3A H3A 0.93 .
C5A O2A 1.259(6) 2_655
O1B C5B 1.262(5) .
O2B C5B 1.251(6) 2_765
O3B C4B 1.259(5) .
O4B C4B 1.250(7) .
C1B C3B 1.390(6) 2_665
C1B C2B 1.398(6) .
C1B C4B 1.509(6) .
C2B C3B 1.394(6) .
C2B C5B 1.496(6) .
C3B C1B 1.390(6) 2_665
C3B H3B 0.93 .
C5B O2B 1.251(6) 2_765
O1C C5C 1.259(6) .
O2C C5C 1.253(5) 2_655
O3C C4C 1.235(6) .
O4C C4C 1.238(6) .
C1C C3C 1.382(7) 2_766
C1C C2C 1.409(6) .
C1C C4C 1.512(7) .
C2C C3C 1.393(7) .
C2C C5C 1.503(6) .
C3C C1C 1.382(7) 2_766
C3C H3C 0.93 .
C5C O2C 1.253(5) 2_655
