#------------------------------------------------------------------------------
#$Date: 2023-04-14 15:39:52 +0300 (Fri, 14 Apr 2023) $
#$Revision: 282633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/08/1100825.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100825
loop_
_publ_author_name
'Evans, William J.'
'Kozimor, Stosh A.'
'Brady, Jason C.'
'Davis, Benjamin L.'
'Nyce, Gregory W.'
'Seibel, Christopher A.'
'Ziller, Joseph W.'
'Doedens, Robert J.'
_publ_section_title
;
 Metallocene Allyl Reactivity in the Presence of Alkenes Tethered to
 Cyclopentadienyl Ligands
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2269
_journal_page_last               2278
_journal_paper_doi               10.1021/om049286x
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C23 H35 Si Y'
_chemical_formula_weight         428.51
_space_group_IT_number           110
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_space_group_name_H-M   'I 41 c d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   29.2318(15)
_cell_length_b                   29.2318(15)
_cell_length_c                   10.1105(7)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     8639.4(9)
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            45278
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.759
_exptl_absorpt_correction_T_max  0.5573
_exptl_absorpt_correction_T_min  0.4452
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.023(6)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5325
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0488P)²+6.9213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                4611
_reflns_number_total             5325
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_original_sg_symbol_H-M      I4(1)cd
_cod_database_code               1100825
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x, -y, z+1/2'
'-x+1/2, y+1/2, z'
'-y, -x+1/2, z+3/4'
'y+1/2, x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1/2, z+1'
'-x+1, y+1, z+1/2'
'-y+1/2, -x+1, z+5/4'
'y+1, x+1/2, z+3/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.887047(10) 0.372793(10) 0.63242(3) 0.01784(8) Uani 1 1 d . . .
Si1 Si 0.85816(3) 0.37562(3) 0.94942(9) 0.0219(2) Uani 1 1 d . . .
C1 C 0.81010(11) 0.40954(12) 0.7113(4) 0.0224(7) Uani 1 1 d . . .
C2 C 0.79834(11) 0.39287(12) 0.5841(4) 0.0236(7) Uani 1 1 d . . .
C3 C 0.80047(11) 0.34425(12) 0.5884(3) 0.0225(7) Uani 1 1 d . . .
C4 C 0.81418(11) 0.33139(12) 0.7176(3) 0.0218(7) Uani 1 1 d . . .
C5 C 0.82001(11) 0.37205(11) 0.7975(3) 0.0192(7) Uani 1 1 d . . .
C6 C 0.80711(13) 0.45993(12) 0.7467(4) 0.0314(8) Uani 1 1 d . . .
H6A H 0.8167 0.4643 0.8387 0.047 Uiso 1 1 calc R . .
H6B H 0.7755 0.4705 0.7361 0.047 Uiso 1 1 calc R . .
H6C H 0.8272 0.4776 0.6882 0.047 Uiso 1 1 calc R . .
C7 C 0.78185(13) 0.42087(13) 0.4679(4) 0.0320(8) Uani 1 1 d . . .
H7A H 0.7763 0.4007 0.3922 0.048 Uiso 1 1 calc R . .
H7B H 0.8052 0.4435 0.4443 0.048 Uiso 1 1 calc R . .
H7C H 0.7534 0.4366 0.4917 0.048 Uiso 1 1 calc R . .
C8 C 0.78666(13) 0.31192(13) 0.4789(4) 0.0319(8) Uani 1 1 d . . .
H8A H 0.7786 0.3295 0.3998 0.048 Uiso 1 1 calc R . .
H8B H 0.7602 0.2938 0.5074 0.048 Uiso 1 1 calc R . .
H8C H 0.8122 0.2914 0.4585 0.048 Uiso 1 1 calc R . .
C9 C 0.81790(13) 0.28166(12) 0.7604(4) 0.0278(8) Uani 1 1 d . . .
H9A H 0.8282 0.2802 0.8525 0.042 Uiso 1 1 calc R . .
H9B H 0.8400 0.2658 0.7038 0.042 Uiso 1 1 calc R . .
H9C H 0.7879 0.2669 0.7523 0.042 Uiso 1 1 calc R . .
C10 C 0.93671(11) 0.41606(11) 0.8060(3) 0.0206(7) Uani 1 1 d . . .
C11 C 0.97007(11) 0.40090(12) 0.7137(4) 0.0242(7) Uani 1 1 d . . .
C12 C 0.97177(11) 0.35265(11) 0.7178(3) 0.0215(7) Uani 1 1 d . . .
C13 C 0.93969(11) 0.33727(11) 0.8123(4) 0.0213(7) Uani 1 1 d . . .
C14 C 0.91666(12) 0.37667(10) 0.8702(4) 0.0208(7) Uani 1 1 d . . .
C15 C 0.92873(12) 0.46581(11) 0.8362(4) 0.0280(8) Uani 1 1 d . . .
H15A H 0.9044 0.4687 0.9022 0.042 Uiso 1 1 calc R . .
H15B H 0.9197 0.4818 0.7551 0.042 Uiso 1 1 calc R . .
H15C H 0.9569 0.4794 0.8709 0.042 Uiso 1 1 calc R . .
C16 C 1.00138(12) 0.43159(11) 0.6338(5) 0.0309(7) Uani 1 1 d . . .
H16A H 0.9930 0.4636 0.6486 0.046 Uiso 1 1 calc R . .
H16B H 0.9983 0.4243 0.5397 0.046 Uiso 1 1 calc R . .
H16C H 1.0331 0.4267 0.6616 0.046 Uiso 1 1 calc R . .
C17 C 1.00551(12) 0.32344(12) 0.6440(4) 0.0312(8) Uani 1 1 d . . .
H17A H 0.9995 0.2911 0.6630 0.047 Uiso 1 1 calc R . .
H17B H 1.0366 0.3312 0.6721 0.047 Uiso 1 1 calc R . .
H17C H 1.0024 0.3289 0.5488 0.047 Uiso 1 1 calc R . .
C18 C 0.93417(12) 0.28743(11) 0.8481(4) 0.0280(8) Uani 1 1 d . . .
H18A H 0.9103 0.2843 0.9155 0.042 Uiso 1 1 calc R . .
H18B H 0.9631 0.2756 0.8829 0.042 Uiso 1 1 calc R . .
H18C H 0.9255 0.2700 0.7692 0.042 Uiso 1 1 calc R . .
C19 C 0.84725(13) 0.42763(14) 1.0542(4) 0.0341(9) Uani 1 1 d . . .
H19A H 0.8510 0.4552 1.0003 0.051 Uiso 1 1 calc R . .
H19B H 0.8691 0.4283 1.1277 0.051 Uiso 1 1 calc R . .
H19C H 0.8160 0.4265 1.0892 0.051 Uiso 1 1 calc R . .
C20 C 0.84979(14) 0.32746(15) 1.0686(4) 0.0371(10) Uani 1 1 d . . .
H20A H 0.8189 0.3290 1.1059 0.056 Uiso 1 1 calc R . .
H20B H 0.8723 0.3298 1.1399 0.056 Uiso 1 1 calc R . .
H20C H 0.8537 0.2983 1.0223 0.056 Uiso 1 1 calc R . .
C21 C 0.90790(15) 0.32500(15) 0.4272(4) 0.0355(9) Uani 1 1 d . . .
C22 C 0.9270(2) 0.3675(2) 0.4047(5) 0.0618(15) Uani 1 1 d . . .
C23 C 0.90550(14) 0.40963(15) 0.4054(4) 0.0393(10) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
