A family of lanthanide-based coordination polymers with boronic Acid as ligand.
Fan, Xiao; Freslon, Stéphane; Daiguebonne, Carole; Pollès, Laurent Le; Calvez, Guillaume; Bernot, Kevin; Yi, Xiaohui; Huang, Gang; Guillou, Olivier; Inorganic chemistry 54 (2015) 5534–5546; doi:10.1021/acs.inorgchem.5b00635

data_4342861
_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&#x00A0;Crystallographic Computing&#x00A0;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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0484P)^2^+5.9413P] where P=(Fo^2^+2Fc^2^)/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