Structural and spectroscopic investigation of new luminescent hybrid materials based on calix[4]arene-tetracarboxylate and Ln 3+ ions (Ln = Gd, Tb or Eu)
Viana, R.S.; Oliveira, C.A.F.; Chojnacki, J.; Barros, B.S.; Alves-Jr, S.; Kulesza, J.; Journal of Solid State Chemistry 251 (2017) 26–32; doi:10.1016/j.jssc.2017.04.002

data_1560433
_publ_section_title
;
 Structural and spectroscopic investigation of new luminescent hybrid
 materials based on calix[4]arene-tetracarboxylate and Ln 3+ ions (Ln =
 Gd, Tb or Eu)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              26
_journal_page_last               32
_journal_paper_doi               10.1016/j.jssc.2017.04.002
_journal_volume                  251
_journal_year                    2017
_chemical_formula_moiety
'C53  H60  O14  Tb1  2-, C2 H8 N +, O2 H5 +, 3(O H2)'
_chemical_formula_sum            'C55 H69 N O19 Tb'
_chemical_formula_weight         1207.03
_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
_cell_angle_alpha                86.976(3)
_cell_angle_beta                 83.813(3)
_cell_angle_gamma                69.051(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3359(4)
_cell_length_b                   12.6499(4)
_cell_length_c                   22.9920(9)
_cell_measurement_reflns_used    8762
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7078
_cell_measurement_theta_min      2.1938
_cell_measurement_wavelength     0.71073
_cell_volume                     3060.8(2)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'KM4CCD 4 axes \k geometry, Sapphire-2 Detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19849
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.348
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1246
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.494
_refine_diff_density_min         -0.77
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         11395
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+1.8756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.151
_reflns_number_gt                9664
_reflns_number_total             11395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2017-251-26.cif
_cod_data_source_block           Calix-TA-SC-Tb
_cod_database_code               1560433