A new series of lanthanide-based complexes with a bis(hydroxy)benzoxaborolone ligand: synthesis, crystal structure, and magnetic and optical properties
Abdallah, Ahmad; Puget, Marin; Daiguebonne, Carole; Suffren, Yan; Calvez, Guillaume; Bernot, Kevin; Guillou, Olivier; CrystEngComm 22 (2020) 2020–2030; doi:10.1039/C9CE01592B

data_7239849
_publ_section_title
;
 A new series of lanthanide-based complexes with a
 bis(hydroxy)benzoxaborolone ligand: synthesis, crystal structure, and
 magnetic and optical properties
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2020
_journal_page_last               2030
_journal_paper_doi               10.1039/C9CE01592B
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C42 H40 B2 O20 Tb2'
_chemical_formula_weight         1204.2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-04-11T13:19:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-04-12 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                107.789(5)
_cell_angle_beta                 90.226(5)
_cell_angle_gamma                97.585(5)
_cell_formula_units_Z            2
_cell_length_a                   9.3329(13)
_cell_length_b                   16.012(2)
_cell_length_c                   16.212(2)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.52
_cell_measurement_wavelength     0.71073
_cell_volume                     2284.2(5)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      0.003679
_diffrn_orient_matrix_UB_12      -0.054301
_diffrn_orient_matrix_UB_13      -0.050468
_diffrn_orient_matrix_UB_21      0.053863
_diffrn_orient_matrix_UB_22      0.036992
_diffrn_orient_matrix_UB_23      -0.032702
_diffrn_orient_matrix_UB_31      0.093783
_diffrn_orient_matrix_UB_32      -0.008424
_diffrn_orient_matrix_UB_33      0.024271
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10515
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.16
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.15
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         6.722
_refine_diff_density_min         -2.608
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0989P)^2^+4.3677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1547
_reflns_Friedel_coverage         0
_reflns_number_gt                8188
_reflns_number_total             10515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01592b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7239849--7239850.cif.

 Adding full bibliography for 7239849--7239850.cif.
;
_cod_database_code               7239849