O-Benzylated-calix[4]arenes as ancillary ligands in organolanthanide chemistry
Estler, Frank; Herdtweck, Eberhardt; Anwander, Reiner; Journal of the Chemical Society, Dalton Transactions  (2002) 3088–; doi:10.1039/b205200h

data_7011870
_publ_section_title
;
 O-Benzylated-calix[4]arenes as ancillary ligands in organolanthanide
 chemistry
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3088
_journal_paper_doi               10.1039/b205200h
_journal_year                    2002
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C46 H48 Lu N O4 Si2, C7 H8'
_chemical_formula_sum            'C53 H56 Lu N O4 Si2'
_chemical_formula_weight         1002.14
_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             22-Jun-01
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record
;
7-Feb-02  Updated by the Author E.H.
Textwriting by E.H.
Checkcif    OK
12-Feb-02  Updated by the Author E.H.
;
_cell_angle_alpha                69.3972(6)
_cell_angle_beta                 75.8968(6)
_cell_angle_gamma                69.8248(8)
_cell_formula_units_Z            2
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_cell_length_b                   14.0015(2)
_cell_length_c                   16.9067(3)
_cell_measurement_reflns_used    6876
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_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      1.62
_cell_volume                     2343.69(6)
_computing_cell_refinement       'DENZO (Nonius, 2000b)'
_computing_data_collection       'Kappa-CCD Control Software (Nonius, 2000a)'
_computing_data_reduction        'DENZO (Nonius, 2000b)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      173(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Kappa CCD (Nonius)'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21461
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.203
_exptl_absorpt_correction_T_max  0.9077
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
not applied
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
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_refine_diff_density_min         -1.026
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     563
_refine_ls_number_reflns         8139
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_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+12.9760P]  where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                7126
_reflns_number_total             8139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205200h.txt
_cod_data_source_block           ESTC-4144-173
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7011870