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_4321429
_publ_contact_author_address
;
 Anorganisch-chemisches Institut
 Technische Universit\"at M\"unchen
 Lichtenbergstrasse 4
 D-85747 Garching bei M\"unchen (Germany)
;
_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
;
_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         'C100 H134 O10 Si2 Y2, 2(C6 H6)'
_chemical_formula_sum            'C112 H146 O10 Si2 Y2'
_chemical_formula_weight         1886.29
_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
_cell_angle_alpha                65.0986(14)
_cell_angle_beta                 77.8786(8)
_cell_angle_gamma                85.5125(13)
_cell_formula_units_Z            1
_cell_length_a                   13.2625(4)
_cell_length_b                   14.5894(3)
_cell_length_c                   17.0458(5)
_cell_measurement_reflns_used    23664
_cell_measurement_temperature    193
_cell_measurement_theta_max      31.01
_cell_measurement_theta_min      4.52
_cell_volume                     2924.71(14)
_computing_cell_refinement       'Denzo-SMN (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'Collect (Nonius)'
_computing_data_reduction        'Denzo-SMN (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 (Giacovazzo, 1992)'
_diffrn_ambient_temperature      193
_diffrn_measurement_device_type  'Kappa CCD (NONIUS)'
_diffrn_measurement_method       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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20781
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         4.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.06
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.428
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         11858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+2.12P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                10312
_reflns_number_total             11858
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            ic000147r_2.cif
_cod_data_source_block           compound-5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+2.12P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+2.12P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321429