A plug-and-play approach to the preparation of transparent luminescent hybrid materials based on poly(methyl methacrylate), a calix[4]arene crosslinking agent and terbium ions
Christopher R. Driscoll; Brodie L. Reid; Matthew J. McIldowie; Sara Muzzioli; Gareth L. Nealon; Brian W. Skelton; Stefano Stagni; David H. Brown; Massimiliano Massi; Mark I. Ogden; Chem.Commun. 47 (2011) 3876–; doi:10.1039/c0cc05570k

data_7106158
_publ_section_title
;
 A plug-and-play approach to the preparation of transparent luminescent
 hybrid materials based on poly(methyl methacrylate), a calix[4]arene
 crosslinking agent and terbium ions
;
_journal_name_full               Chem.Commun.
_journal_page_first              3876
_journal_paper_doi               10.1039/c0cc05570k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C64 H94 N3 O8 S Tb, 2(C2 H6 O), 2(Cl O4)'
_chemical_formula_sum            'C68 H106 Cl2 N3 O18 S Tb'
_chemical_formula_weight         1515.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-06-17T15:59:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                81.545(10)
_cell_angle_beta                 80.603(10)
_cell_angle_gamma                61.860(13)
_cell_formula_units_Z            2
_cell_length_a                   12.3105(17)
_cell_length_b                   12.8395(16)
_cell_length_c                   27.754(3)
_cell_measurement_reflns_used    2077
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.6275
_cell_measurement_theta_min      3.2377
_cell_volume                     3804.0(9)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Oxford Diffraction Gemini, Ruby ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0067722597
_diffrn_orient_matrix_UB_12      0.007253871
_diffrn_orient_matrix_UB_13      -0.0560697405
_diffrn_orient_matrix_UB_21      0.0925234905
_diffrn_orient_matrix_UB_22      0.0502753421
_diffrn_orient_matrix_UB_23      -0.004883413
_diffrn_orient_matrix_UB_31      0.1074611621
_diffrn_orient_matrix_UB_32      -0.1263508725
_diffrn_orient_matrix_UB_33      -0.0002465292
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1742
_diffrn_reflns_av_unetI/netI     0.2161
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37342
_diffrn_reflns_theta_full        67.64
_diffrn_reflns_theta_max         67.64
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    6.011
_exptl_absorpt_correction_T_max  0.477
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         2.568
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         13517
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0893P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.2074
_reflns_number_gt                6093
_reflns_number_total             13517
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0cc05570k.txt
_cod_data_source_block           mjm397c
_cod_original_cell_volume        3804.0(8)
_cod_database_code               7106158