Luminescent lanthanoid complexes of a tetrazole-functionalised calix[4]arene.
D'Alessio, Daniel; Muzzioli, Sara; Skelton, Brian W.; Stagni, Stefano; Massi, Massimiliano; Ogden, Mark I.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4736–4739; doi:10.1039/c2dt12246d

data_7018650
_publ_section_title
;
 Luminescent lanthanoid complexes of a tetrazole-functionalised
 calix[4]arene.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4736
_journal_page_last               4739
_journal_paper_doi               10.1039/c2dt12246d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C4 H14 N3 O12 S2 Tb'
_chemical_formula_sum            'C4 H14 N3 O12 S2 Tb'
_chemical_formula_weight         519.22
_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_date             2011-05-27T14:55:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                75.947(2)
_cell_angle_beta                 87.082(2)
_cell_angle_gamma                66.169(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9696(2)
_cell_length_b                   7.9761(2)
_cell_length_c                   13.9627(3)
_cell_measurement_reflns_used    23875
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.9912
_cell_measurement_theta_min      3.6169
_cell_volume                     786.47(4)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0219647504
_diffrn_orient_matrix_UB_12      0.0216487658
_diffrn_orient_matrix_UB_13      -0.0514070345
_diffrn_orient_matrix_UB_21      -0.0077361376
_diffrn_orient_matrix_UB_22      -0.0874917809
_diffrn_orient_matrix_UB_23      0.0061692815
_diffrn_orient_matrix_UB_31      -0.0945815579
_diffrn_orient_matrix_UB_32      0.0437769643
_diffrn_orient_matrix_UB_33      0.0085591091
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35729
_diffrn_reflns_theta_full        41
_diffrn_reflns_theta_max         41
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    4.823
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.394
_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    2.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.197
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         10211
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+0.6558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                9149
_reflns_number_total             10211
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt12246d.txt
_cod_data_source_block           modd17tbb
_cod_original_cell_volume        786.47(3)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7018650