#------------------------------------------------------------------------------
#$Date: 2015-06-05 06:17:56 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138170 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/28/4342861.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_4342861
loop_
_publ_author_name
'Fan, Xiao'
'Freslon, Stéphane'
'Daiguebonne, Carole'
'Pollès, Laurent Le'
'Calvez, Guillaume'
'Bernot, Kevin'
'Yi, Xiaohui'
'Huang, Gang'
'Guillou, Olivier'
_publ_section_title
;
 A family of lanthanide-based coordination polymers with boronic Acid as
 ligand.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5534
_journal_page_last               5546
_journal_paper_doi               10.1021/acs.inorgchem.5b00635
_journal_volume                  54
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C14 H16 B2 O11 Tb1'
_chemical_formula_sum            'C14 H10 B2 O11 Tb'
_chemical_formula_weight         534.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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             2013-01-18T14:58:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.57040(10)
_cell_length_b                   19.54410(10)
_cell_length_c                   21.4191(3)
_cell_measurement_reflns_used    47025
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.972
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     3587.72(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            62552
_diffrn_reflns_theta_full        34.96
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    4
_exptl_absorpt_correction_T_max  0.7120
_exptl_absorpt_correction_T_min  0.5875
_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    1.98
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.631
_refine_diff_density_min         -2.162
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.00067(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         7867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0484P)²+5.9413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                5696
_reflns_number_total             7867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00635_si_002.cif
_cod_data_source_block           import
_cod_depositor_comments          'Adding full bibliography for 4342861.cif.'
_cod_original_cell_volume        3587.71(7)
_cod_database_code               4342861
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
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
Tb1 Tb 0.217467(17) 0.993154(7) 0.449419(7) 0.02043(5) Uani 1 1 d .
O4 O 0.0259(3) 1.06801(10) 0.50905(10) 0.0233(4) Uani 1 1 d .
C1 C 0.0471(4) 0.67632(15) 0.54160(16) 0.0244(6) Uani 1 1 d .
C2 C 0.2216(5) 0.73513(18) 0.7513(2) 0.0366(8) Uani 1 1 d .
H2 H 0.1734 0.7127 0.7844 0.044 Uiso 1 1 calc R
C3 C 0.0503(4) 0.82024(14) 0.54910(14) 0.0226(5) Uani 1 1 d .
C4 C 0.3481(5) 0.73245(17) 0.65213(17) 0.0313(7) Uani 1 1 d .
H4 H 0.3873 0.7081 0.6183 0.038 Uiso 1 1 calc R
C8 C -0.0282(4) 0.70961(15) 0.59041(16) 0.0267(6) Uani 1 1 d .
H8 H -0.0807 0.6843 0.6206 0.032 Uiso 1 1 calc R
B9 B 0.0551(4) 0.90218(16) 0.54876(17) 0.0226(6) Uani 1 1 d .
C10 C -0.0251(4) 0.78085(15) 0.59418(16) 0.0273(6) Uani 1 1 d .
H10 H -0.0745 0.8025 0.6274 0.033 Uiso 1 1 calc R
C11 C 0.3073(4) 0.84030(16) 0.70424(16) 0.0273(6) Uani 1 1 d .
O12 O 0.3206(5) 0.94689(14) 0.75738(14) 0.0535(9) Uani 1 1 d .
C13 C 0.3620(5) 0.80334(16) 0.65293(17) 0.0306(7) Uani 1 1 d .
H13 H 0.4076 0.826 0.6194 0.037 Uiso 1 1 calc R
C14 C 0.1255(5) 0.71452(16) 0.49701(17) 0.0311(7) Uani 1 1 d .
H14 H 0.1771 0.6926 0.4645 0.037 Uiso 1 1 calc R
C17 C 0.3220(4) 0.91722(17) 0.70544(17) 0.0306(7) Uani 1 1 d .
C19 C 0.2768(4) 0.69689(17) 0.70079(16) 0.0287(6) Uani 1 1 d .
C20 C 0.2370(5) 0.80557(18) 0.75329(19) 0.0349(8) Uani 1 1 d .
H20 H 0.2002 0.8298 0.7877 0.042 Uiso 1 1 calc R
C21 C 0.1271(5) 0.78540(16) 0.50083(18) 0.0326(8) Uani 1 1 d .
H21 H 0.1803 0.8104 0.4706 0.039 Uiso 1 1 calc R
O21 O 0.3391(3) 0.94952(12) 0.65484(12) 0.0331(5) Uani 1 1 d .
O1 O 0.2997(3) 0.58178(14) 0.64690(14) 0.0372(6) Uani 1 1 d .
H1 H 0.2728 0.5417 0.6501 0.056 Uiso 1 1 calc R
O22 O 0.4394(3) 0.93184(12) 0.43436(13) 0.0312(5) Uani 1 1 d .
O13 O 0.3593(3) 1.07202(12) 0.50085(13) 0.0357(6) Uani 1 1 d .
O24 O 0.1236(3) 0.91449(13) 0.37196(12) 0.0335(6) Uani 1 1 d .
O5 O 0.3435(3) 1.04459(17) 0.36279(14) 0.0448(7) Uani 1 1 d .
C6 C 0.0418(4) 0.60022(15) 0.53566(15) 0.0239(6) Uani 1 1 d .
O7 O 0.1835(5) 0.58548(14) 0.74763(16) 0.0531(9) Uani 1 1 d .
H7 H 0.1694 0.5451 0.739 0.08 Uiso 1 1 calc R
B8 B 0.2515(5) 0.6174(2) 0.6986(2) 0.0322(8) Uani 1 1 d .
O2 O 0.2133(3) 0.93121(12) 0.54150(11) 0.0259(5) Uani 1 1 d .
O3 O -0.0295(3) 0.93642(11) 0.60023(11) 0.0279(5) 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
O13 Tb1 O22 88.77(10) . .
O13 Tb1 O2 87.11(9) . .
O22 Tb1 O2 81.84(9) . .
O13 Tb1 O5 81.17(11) . .
O22 Tb1 O5 74.39(10) . .
O2 Tb1 O5 153.62(9) . .
O13 Tb1 O3 100.89(9) . 5_576
O22 Tb1 O3 144.27(9) . 5_576
O2 Tb1 O3 132.47(9) . 5_576
O5 Tb1 O3 73.29(9) . 5_576
O13 Tb1 O24 163.27(10) . .
O22 Tb1 O24 81.07(9) . .
O2 Tb1 O24 104.40(9) . .
O5 Tb1 O24 83.30(11) . .
O3 Tb1 O24 80.45(9) 5_576 .
O13 Tb1 O4 73.08(9) . .
O22 Tb1 O4 156.28(8) . .
O2 Tb1 O4 82.12(8) . .
O5 Tb1 O4 116.32(9) . .
O3 Tb1 O4 56.81(8) 5_576 .
O24 Tb1 O4 119.94(8) . .
O13 Tb1 O4 126.08(9) . 5_576
O22 Tb1 O4 118.99(8) . 5_576
O2 Tb1 O4 56.47(8) . 5_576
O5 Tb1 O4 147.15(9) . 5_576
O3 Tb1 O4 82.73(8) 5_576 5_576
O24 Tb1 O4 70.64(8) . 5_576
O4 Tb1 O4 64.45(8) . 5_576
B9 O4 Tb1 96.05(16) 5_576 .
B9 O4 Tb1 95.09(18) 5_576 5_576
Tb1 O4 Tb1 115.55(8) . 5_576
C14 C1 C8 119.4(3) . .
C14 C1 C6 119.5(3) . .
C8 C1 C6 121.1(3) . .
C20 C2 C19 121.6(4) . .
C10 C3 C21 117.4(3) . .
C10 C3 B9 124.6(3) . .
C21 C3 B9 118.0(3) . .
C13 C4 C19 121.7(3) . .
C1 C8 C10 120.1(3) . .
O2 B9 O3 110.7(3) . .
O2 B9 O4 100.6(2) . 5_576
O3 B9 O4 102.0(2) . 5_576
O2 B9 C3 114.1(3) . .
O3 B9 C3 115.9(3) . .
O4 B9 C3 111.8(3) 5_576 .
C3 C10 C8 121.3(3) . .
C20 C11 C13 119.2(3) . .
C20 C11 C17 120.7(3) . .
C13 C11 C17 120.1(3) . .
C4 C13 C11 119.7(3) . .
C1 C14 C21 120.1(3) . .
O12 C17 O21 122.1(3) . .
O12 C17 C11 118.3(3) . .
O21 C17 C11 119.5(3) . .
C4 C19 C2 117.4(3) . .
C4 C19 B8 122.1(3) . .
C2 C19 B8 120.4(3) . .
C2 C20 C11 120.3(3) . .
C14 C21 C3 121.6(3) . .
C6 O22 Tb1 140.9(2) 3_566 .
C6 O13 Tb1 162.8(2) 7_665 .
O22 C6 O13 123.8(3) 3_466 7_655
O22 C6 C1 118.3(3) 3_466 .
O13 C6 C1 117.9(3) 7_655 .
O7 B8 O1 121.5(4) . .
O7 B8 C19 119.5(3) . .
O1 B8 C19 119.0(3) . .
B9 O2 Tb1 107.75(18) . .
B9 O3 Tb1 105.15(18) . 5_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O13 2.251(2) .
Tb1 O22 2.271(2) .
Tb1 O2 2.315(2) .
Tb1 O5 2.371(3) .
Tb1 O3 2.371(2) 5_576
Tb1 O24 2.401(2) .
Tb1 O4 2.543(2) .
Tb1 O4 2.564(2) 5_576
O4 B9 1.535(4) 5_576
O4 Tb1 2.564(2) 5_576
C1 C14 1.386(5) .
C1 C8 1.390(4) .
C1 C6 1.493(4) .
C2 C20 1.384(5) .
C2 C19 1.397(5) .
C3 C10 1.394(4) .
C3 C21 1.402(5) .
C3 B9 1.602(4) .
C4 C13 1.391(4) .
C4 C19 1.394(5) .
C8 C10 1.395(4) .
B9 O2 1.477(4) .
B9 O3 1.479(4) .
B9 O4 1.535(4) 5_576
C11 C20 1.388(5) .
C11 C13 1.396(5) .
C11 C17 1.509(5) .
O12 C17 1.255(4) .
C14 C21 1.388(4) .
C17 O21 1.263(4) .
C19 B8 1.569(5) .
O1 B8 1.371(5) .
O22 C6 1.255(4) 3_566
O13 C6 1.256(4) 7_665
C6 O22 1.255(4) 3_466
C6 O13 1.256(4) 7_655
O7 B8 1.354(5) .
O3 Tb1 2.371(2) 5_576
