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_7239850
_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_absolute_configuration unk
_chemical_formula_sum            'C7 H6 B Na O5'
_chemical_formula_weight         203.92
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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             2018-04-23T16:56:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-07-25 deposited with the CCDC.	2020-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5881(13)
_cell_length_b                   6.5905(16)
_cell_length_c                   29.664(8)
_cell_measurement_reflns_used    2715
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.75
_cell_measurement_wavelength     0.71073
_cell_volume                     897.0(4)
_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)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      -0.04774
_diffrn_orient_matrix_UB_12      0.087696
_diffrn_orient_matrix_UB_13      -0.026501
_diffrn_orient_matrix_UB_21      0.097699
_diffrn_orient_matrix_UB_22      -0.099541
_diffrn_orient_matrix_UB_23      -0.02047
_diffrn_orient_matrix_UB_31      -0.188894
_diffrn_orient_matrix_UB_32      -0.073648
_diffrn_orient_matrix_UB_33      -0.00389
_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  0.0391
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3153
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.906
_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         27.482
_diffrn_reflns_theta_min         2.747
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       board
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Flack x determined using 509 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+0.9520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.501
_reflns_Friedel_fraction_full    0.787
_reflns_Friedel_fraction_max     0.774
_reflns_number_gt                1710
_reflns_number_total             1866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01592b2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;Adding full bibliography for 7239849--7239850.cif.

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