Yttrium Calix[4]arene Complexes. Silylation and Silylamine Elimination Reactions on Model Oxo Surfaces
Reiner Anwander; Jörg Eppinger; Iris Nagl; Wolfgang Scherer; Maxim Tafipolsky; Peter Sirsch; Inorganic Chemistry 39 (2000) 4713–4720; doi:10.1021/ic000147r

data_4321430
_publ_contact_author_address
;
 Anorganisch-chemisches Institut
 Technische Universit\"at M\"unchen
 Lichtenbergstrasse 4
 D-85747 Garching bei M\"unchen (Germany)
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_publ_contact_author_email       reiner.anwander@ch.tum.de
_publ_contact_author_fax         49(89)28913473
_publ_contact_author_name        ' Dr. Reiner Anwander'
_publ_contact_author_phone       49(89)28913096
_publ_section_title
;
 Yttrium Calix[4]arene Complexes. Silylation and Silylamine Elimination
 Reactions on Model Oxo Surfaces
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4713
_journal_page_last               4720
_journal_paper_doi               10.1021/ic000147r
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C52 H80 O4 Si4'
_chemical_formula_sum            'C52 H80 O4 Si4'
_chemical_formula_weight         881.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.8195(8)
_cell_angle_beta                 95.5294(8)
_cell_angle_gamma                98.1098(7)
_cell_formula_units_Z            2
_cell_length_a                   10.1774(2)
_cell_length_b                   14.1680(2)
_cell_length_c                   18.7206(2)
_cell_measurement_reflns_used    38419
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.20
_cell_volume                     2641.78(7)
_computing_cell_refinement       'Denzo (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'Denzo (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir-92 (C. Giacovazzo, 1992)'
_diffrn_ambient_temperature      170
_diffrn_measurement_device_type  'KappaCCD (Nonius)'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  rotation
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38419
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sortav (R.H. Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.564
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0607
_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/[\
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                7827
_reflns_number_total             9838
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            ic000147r_3.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/[\'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4321430