Construction of multifunctional materials based on Tb3+and croconic acid, directed by K+cations: synthesis, structures, fluorescence, magnetic and ferroelectric behaviors
Jia, Yu-Qi; Feng, Si-Si; Shen, Mei-Lin; Lu, Li-Ping; CrystEngComm 18 (2016) 5344–; doi:10.1039/C6CE00308G

data_7226162
_publ_section_title
;
 Construction of multifunctional materials based on Tb3+and croconic acid,
 directed by K+cations: synthesis, structures, fluorescence, magnetic and
 ferroelectric behaviors
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5344
_journal_paper_doi               10.1039/C6CE00308G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C15 H20 O29 Tb2'
_chemical_formula_weight         982.15
_chemical_name_systematic        'Complex 1'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-16 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                94.5500(10)
_cell_angle_beta                 94.0690(10)
_cell_angle_gamma                96.6840(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6093(4)
_cell_length_b                   9.1855(4)
_cell_length_c                   9.5881(4)
_cell_measurement_temperature    293(2)
_cell_volume                     748.24(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10469
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    4.802
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.894
_refine_diff_density_min         -2.064
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.338
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3716
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.353
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.3274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                3629
_reflns_number_total             3716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00308g2.cif
_cod_data_source_block           fq36-sw-1
_cod_database_code               7226162