A p-tert-butylcalix[4]arene functionalised at its lower rim with ether-amide pendant arms acts as an inorganic‒organic receptor: structural and photophysical properties of its lanthanide complexes
Flor de Maria Ramírez; Loïc Charbonnière; Gilles Muller; Rosario Scopelliti; Jean-Claude G. Bünzli; J. Chem. Soc., Dalton Trans.  (2001) 3205–3213; doi:10.1039/b105513p

data_7010928
_publ_section_title
;
 A p-tert-butylcalix[4]arene functionalised at its lower rim with
 ether-amide pendant arms acts as an inorganic--organic receptor:
 structural and photophysical properties of its lanthanide complexes
;
_journal_issue                   21
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3205
_journal_page_last               3213
_journal_paper_doi               10.1039/b105513p
_journal_year                    2001
_chemical_formula_sum            'C87 H138 F9 Lu N4 O24 S3'
_chemical_formula_weight         2066.16
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.134(4)
_cell_length_b                   23.251(5)
_cell_length_c                   22.640(5)
_cell_measurement_reflns_used    '319 spots from first image'
_cell_measurement_temperature    143(2)
_cell_volume                     10655(4)
_computing_cell_refinement       'marresearch, marHKL, 1.9.1'
_computing_data_collection       'marresearch, mar345, 1.2.11'
_computing_data_reduction        'marresearch, marHKL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'marresearch mar345 IPDS'
_diffrn_measurement_method
'60 images with a deltaphi = 3 degrees and exp. time = 180 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36879
_diffrn_reflns_theta_full        22.98
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.828
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       0.0154(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         13438
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.1082
_refine_ls_shift/su_max          0.727
_refine_ls_shift/su_mean         0.050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2974
_refine_ls_wR_factor_ref         0.3209
_reflns_number_gt                7843
_reflns_number_total             13438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105513p.txt
_cod_data_source_block           bunz50
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7010928