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_7018649
_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         'C48 H61 Eu N8 O6'
_chemical_formula_sum            'C48 H61 Eu N8 O6'
_chemical_formula_weight         998.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-08-10T15:12:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.649(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.852(3)
_cell_length_b                   12.9596(12)
_cell_length_c                   24.4175(19)
_cell_measurement_reflns_used    21150
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.7563
_cell_measurement_theta_min      2.977
_cell_volume                     6412.1(12)
_computing_cell_refinement
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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 16.0009
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0202701
_diffrn_orient_matrix_UB_12      0.0165858
_diffrn_orient_matrix_UB_13      -0.0264016
_diffrn_orient_matrix_UB_21      0.0267924
_diffrn_orient_matrix_UB_22      -0.0082818
_diffrn_orient_matrix_UB_23      -0.0127097
_diffrn_orient_matrix_UB_31      -0.0109435
_diffrn_orient_matrix_UB_32      -0.0512792
_diffrn_orient_matrix_UB_33      -0.0065435
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.032
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31105
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.641
_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            yellow
_exptl_crystal_density_diffrn    1.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.915
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7685
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+112.0143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2084
_refine_ls_wR_factor_ref         0.2109
_reflns_number_gt                7033
_reflns_number_total             7685
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt12246d.txt
_cod_data_source_block           modd17eub4
_cod_original_cell_volume        6412.2(11)
_cod_original_sg_symbol_Hall     '-c 2y'
_cod_database_code               7018649