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_7018651
_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 H60 N8 O4, 2( C2 H3 N)'
_chemical_formula_sum            'C52 H66 N10 O4'
_chemical_formula_weight         895.15
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-14T14:34:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.96(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.526(5)
_cell_length_b                   11.962(2)
_cell_length_c                   37.255(6)
_cell_measurement_reflns_used    3798
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.8374
_cell_measurement_theta_min      2.7609
_cell_volume                     9790(3)
_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 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      0.0171414
_diffrn_orient_matrix_UB_12      -0.0195043
_diffrn_orient_matrix_UB_13      -0.010923
_diffrn_orient_matrix_UB_21      -0.0224457
_diffrn_orient_matrix_UB_22      -0.0413871
_diffrn_orient_matrix_UB_23      -0.0084761
_diffrn_orient_matrix_UB_31      -0.015747
_diffrn_orient_matrix_UB_32      0.0378876
_diffrn_orient_matrix_UB_33      -0.0148682
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.135
_diffrn_reflns_av_unetI/netI     0.1379
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            71629
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.81004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         8627
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.134
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1677
_reflns_number_gt                5115
_reflns_number_total             8627
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt12246d.txt
_cod_data_source_block           modd17
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_database_code               7018651