A new series of 3D lanthanide phenoxycarboxylates: synthesis, crystal structure, magnetism and photoluminescence studies
Sen, Rupam; Paul, Sanchayeeta; Sarkar, Alolika; Botas, Alexandre M. P.; Carneiro Neto, Albano N.; Brandão, Paula; Lopes, Armandina M. L.; Ferreira, Rute A. S.; Araújo, João P.; Lin, Zhi; CrystEngComm 23 (2021) 4143–4151; doi:10.1039/D1CE00228G

data_7242742
_publ_section_title
;
 A new series of 3D lanthanide phenoxycarboxylates: synthesis, crystal
 structure, magnetism and photoluminescence studies
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4143
_journal_page_last               4151
_journal_paper_doi               10.1039/D1CE00228G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C10 H11 O8 Tb'
_chemical_formula_weight         418.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-23 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.4620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1288(2)
_cell_length_b                   15.1653(4)
_cell_length_c                   10.5514(3)
_cell_measurement_reflns_used    490
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.82
_cell_volume                     1140.68(5)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16037
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.618
_diffrn_reflns_theta_min         2.857
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.236
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker, 2014)'
_exptl_crystal_colour            Bronze
_exptl_crystal_density_diffrn    2.435
_exptl_crystal_description       Plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3500
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0136P)^2^+1.1425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2911
_reflns_number_total             3500
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00228g2.cif
_cod_data_source_block           f1
_cod_depositor_comments
'Adding full bibliography for 7242741--7242743.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242742
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.274
_shelx_estimated_absorpt_t_max   0.885
_shelx_res_checksum              47779
_shelx_hkl_checksum              59989