Terbium(III), Europium(III), and Mixed Terbium(III)-Europium(III) Mucicate Frameworks: Hydrophilicity and Stoichiometry-Dependent Color Tunability
Sudip Mohapatra; Sangita Adhikari; Hiranya Riju; Tapas Kumar Maji; Inorganic Chemistry 51 (2012) 4891–4893; doi:10.1021/ic300237e

data_4329110
_publ_section_title
;
 Terbium(III), Europium(III), and Mixed Terbium(III)-Europium(III)
 Mucicate Frameworks: Hydrophilicity and Stoichiometry-Dependent Color
 Tunability
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4891
_journal_page_last               4893
_journal_paper_doi               10.1021/ic300237e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C18 H36 O30 Tb2'
_chemical_formula_weight         1050.31
_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
;
2012-01-06 # Formatted by publCIF
;
_cell_angle_alpha                77.801(2)
_cell_angle_beta                 88.351(2)
_cell_angle_gamma                83.6370(10)
_cell_formula_units_Z            1
_cell_length_a                   6.0783(2)
_cell_length_b                   8.6457(2)
_cell_length_c                   16.1954(5)
_cell_measurement_temperature    293(2)
_cell_volume                     826.73(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11282
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    4.365
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_description       block
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.809
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+3.4948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                2834
_reflns_number_total             3146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300237e_si_002_1.cif
_cod_data_source_block           compound1
_cod_original_formula_sum        C18H36Tb2O30
_cod_database_code               4329110