Two novel lanthanide(III) organic frameworks based on a biphenyltetracarboxylate ligand: synthesis, structure and magnetic and luminescence properties
Hao, Hongguo; Wang, Yuchen; Yuan, Suxian; Li, Dacheng; Sun, Junshan; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S205322961800205X

data_2021043
_publ_section_title
;
 Two novel lanthanide(III) organic frameworks based on a
 biphenyltetracarboxylate ligand: synthesis, structure and magnetic and
 luminescence properties
;
_journal_coeditor_code           LF3071
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961800205X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'[Tb4 (C16 H6 O8)2 (C2 H3 O2)4 (C4 H9 N O)4 (H2 O)4], 5H2 O'
_chemical_formula_moiety         'C56 H68 N4 O32 Tb4, 5H2 O'
_chemical_formula_sum            'C56 H78 N4 O37 Tb4'
_chemical_formula_weight         2026.53
_chemical_name_systematic
;Poly[[tetraaquatetra-\m~2~-acetato-bis(\m~4~-biphenyl-3,3',5,5'-tetracarboxylato)tetrakis(dimethylacetamide)tetraterbium(III)]
pentahydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2015
_cell_angle_alpha                90
_cell_angle_beta                 94.351(2)
_cell_angle_gamma                90
_cell_formula_units_Z            1
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_cell_length_b                   17.6232(14)
_cell_length_c                   11.3172(9)
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_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.939
_cell_measurement_theta_min      2.935
_cell_volume                     1862.9(3)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics    'Please provide'
_computing_publication_material
;
SHELXL2015 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2015 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2015 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8955
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.933
_exptl_absorpt_coefficient_mu    3.833
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       bloc
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.500
_refine_diff_density_min         -1.582
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3162
_refine_ls_number_restraints     448
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0882P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                2200
_reflns_number_total             3162
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lf3071sup1.cif
_cod_data_source_block           140901b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2021043
_shelx_estimated_absorpt_t_min   0.597
_shelx_estimated_absorpt_t_max   0.656
_shelx_hkl_checksum              74391
_shelx_res_checksum              36971
_shelx_fab_checksum              63373
_cod_database_fobs_code 2021043