#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060152.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_4060152
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049273j
_journal_year                    2005
_chemical_formula_sum            'C30 H46 O2 Si Zr'
_chemical_formula_weight         557.98
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 108.5860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0270(11)
_cell_length_b                   12.9006(10)
_cell_length_c                   16.5083(12)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     3033.3(4)
_diffrn_ambient_temperature      233(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         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20766
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.9199
_exptl_absorpt_correction_T_min  0.8832
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_ls_extinction_coef       0.00116(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0378P)²+0.9099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                5750
_reflns_number_total             6877
_reflns_threshold_expression     >2sigma(I)
_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               4060152
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Zr Zr 0.765954(9) 0.248393(10) 0.025076(8) 0.02736(6) Uani 1 1 d . . .
Si Si 0.57598(3) 0.28963(4) -0.12692(3) 0.03543(10) Uani 1 1 d . . .
O1 O 0.99808(11) 0.27697(15) 0.07396(13) 0.0807(5) Uani 1 1 d . . .
O2 O 0.79727(10) 0.13057(11) 0.21116(8) 0.0571(3) Uani 1 1 d . . .
C1 C 0.92033(13) 0.27256(14) 0.05865(12) 0.0446(4) Uani 1 1 d . . .
C2 C 0.78941(10) 0.16925(12) 0.14874(10) 0.0352(3) Uani 1 1 d . . .
C11 C 0.67094(10) 0.18896(12) -0.11357(9) 0.0328(3) Uani 1 1 d . . .
C12 C 0.76590(11) 0.18933(12) -0.11860(9) 0.0341(3) Uani 1 1 d . . .
C13 C 0.81601(11) 0.10968(12) -0.06309(10) 0.0350(3) Uani 1 1 d . . .
H13A H 0.8820 0.0905 -0.0555 0.042 Uiso 1 1 calc R . .
C14 C 0.75766(11) 0.05699(12) -0.02525(9) 0.0332(3) Uani 1 1 d . . .
C15 C 0.66913(10) 0.10601(12) -0.05525(9) 0.0330(3) Uani 1 1 d . . .
H15A H 0.6115 0.0799 -0.0454 0.040 Uiso 1 1 calc R . .
C21 C 0.63081(10) 0.35990(12) -0.02268(10) 0.0331(3) Uani 1 1 d . . .
C22 C 0.64134(10) 0.33888(12) 0.06649(10) 0.0335(3) Uani 1 1 d . . .
C23 C 0.72525(11) 0.38903(12) 0.11613(10) 0.0351(3) Uani 1 1 d . . .
H23A H 0.7484 0.3906 0.1794 0.042 Uiso 1 1 calc R . .
C24 C 0.76617(11) 0.44404(12) 0.06330(10) 0.0354(3) Uani 1 1 d . . .
C25 C 0.70939(11) 0.42491(12) -0.02119(10) 0.0343(3) Uani 1 1 d . . .
H25A H 0.7168 0.4600 -0.0720 0.041 Uiso 1 1 calc R . .
C31 C 0.80150(14) 0.23793(14) -0.18744(12) 0.0438(4) Uani 1 1 d . . .
C32 C 0.7423(2) 0.1912(2) -0.27277(13) 0.0749(7) Uani 1 1 d . . .
H32A H 0.6776 0.2135 -0.2857 0.112 Uiso 1 1 calc R . .
H32B H 0.7452 0.1161 -0.2690 0.112 Uiso 1 1 calc R . .
H32C H 0.7664 0.2142 -0.3177 0.112 Uiso 1 1 calc R . .
C33 C 0.90440(17) 0.2085(3) -0.17227(17) 0.0828(8) Uani 1 1 d . . .
H33A H 0.9261 0.2403 -0.2158 0.124 Uiso 1 1 calc R . .
H33B H 0.9098 0.1337 -0.1750 0.124 Uiso 1 1 calc R . .
H33C H 0.9425 0.2328 -0.1164 0.124 Uiso 1 1 calc R . .
C34 C 0.79622(18) 0.35524(16) -0.19214(14) 0.0631(6) Uani 1 1 d . . .
H34A H 0.7316 0.3771 -0.2037 0.095 Uiso 1 1 calc R . .
H34B H 0.8190 0.3793 -0.2376 0.095 Uiso 1 1 calc R . .
H34C H 0.8347 0.3844 -0.1382 0.095 Uiso 1 1 calc R . .
C41 C 0.78058(12) -0.04671(13) 0.02061(10) 0.0409(4) Uani 1 1 d . . .
C42 C 0.88172(13) -0.05045(16) 0.08083(13) 0.0540(5) Uani 1 1 d . . .
H42A H 0.9244 -0.0356 0.0489 0.081 Uiso 1 1 calc R . .
H42B H 0.8949 -0.1189 0.1061 0.081 Uiso 1 1 calc R . .
H42C H 0.8900 0.0008 0.1256 0.081 Uiso 1 1 calc R . .
C43 C 0.76929(19) -0.12809(15) -0.05044(13) 0.0672(6) Uani 1 1 d . . .
H43A H 0.7054 -0.1264 -0.0893 0.101 Uiso 1 1 calc R . .
H43B H 0.7828 -0.1965 -0.0251 0.101 Uiso 1 1 calc R . .
H43C H 0.8126 -0.1126 -0.0816 0.101 Uiso 1 1 calc R . .
C44 C 0.71279(14) -0.07362(15) 0.06932(12) 0.0516(4) Uani 1 1 d . . .
H44A H 0.7191 -0.0232 0.1144 0.077 Uiso 1 1 calc R . .
H44B H 0.7272 -0.1422 0.0941 0.077 Uiso 1 1 calc R . .
H44C H 0.6489 -0.0725 0.0304 0.077 Uiso 1 1 calc R . .
C51 C 0.56628(12) 0.29993(15) 0.10470(11) 0.0424(4) Uani 1 1 d . . .
C52 C 0.54123(14) 0.18538(17) 0.08839(14) 0.0579(5) Uani 1 1 d . . .
H52A H 0.5967 0.1435 0.1139 0.087 Uiso 1 1 calc R . .
H52B H 0.5178 0.1727 0.0273 0.087 Uiso 1 1 calc R . .
H52C H 0.4932 0.1672 0.1136 0.087 Uiso 1 1 calc R . .
C53 C 0.59980(15) 0.3171(2) 0.20160(12) 0.0620(6) Uani 1 1 d . . .
H53A H 0.6125 0.3901 0.2137 0.093 Uiso 1 1 calc R . .
H53B H 0.6567 0.2775 0.2274 0.093 Uiso 1 1 calc R . .
H53C H 0.5514 0.2944 0.2250 0.093 Uiso 1 1 calc R . .
C54 C 0.47795(14) 0.3656(2) 0.06560(15) 0.0675(6) Uani 1 1 d . . .
H54A H 0.4308 0.3470 0.0917 0.101 Uiso 1 1 calc R . .
H54B H 0.4536 0.3530 0.0046 0.101 Uiso 1 1 calc R . .
H54C H 0.4936 0.4385 0.0758 0.101 Uiso 1 1 calc R . .
C61 C 0.84237(13) 0.52621(13) 0.09264(11) 0.0445(4) Uani 1 1 d . . .
C62 C 0.91545(16) 0.49849(18) 0.17839(14) 0.0692(6) Uani 1 1 d . . .
H62A H 0.8843 0.4876 0.2209 0.104 Uiso 1 1 calc R . .
H62B H 0.9603 0.5547 0.1965 0.104 Uiso 1 1 calc R . .
H62C H 0.9480 0.4356 0.1720 0.104 Uiso 1 1 calc R . .
C63 C 0.79207(17) 0.62589(15) 0.10425(15) 0.0623(5) Uani 1 1 d . . .
H63A H 0.7452 0.6443 0.0505 0.094 Uiso 1 1 calc R . .
H63B H 0.8374 0.6816 0.1223 0.094 Uiso 1 1 calc R . .
H63C H 0.7617 0.6148 0.1473 0.094 Uiso 1 1 calc R . .
C64 C 0.89047(16) 0.54583(18) 0.02548(15) 0.0640(6) Uani 1 1 d . . .
H64A H 0.9209 0.4827 0.0161 0.096 Uiso 1 1 calc R . .
H64B H 0.9371 0.6001 0.0453 0.096 Uiso 1 1 calc R . .
H64C H 0.8441 0.5672 -0.0276 0.096 Uiso 1 1 calc R . .
C71 C 0.55212(14) 0.38565(16) -0.21612(11) 0.0515(4) Uani 1 1 d . . .
H71A H 0.5484 0.3499 -0.2688 0.077 Uiso 1 1 calc R . .
H71B H 0.6025 0.4362 -0.2033 0.077 Uiso 1 1 calc R . .
H71C H 0.4931 0.4206 -0.2226 0.077 Uiso 1 1 calc R . .
C72 C 0.46223(12) 0.22077(17) -0.14470(13) 0.0522(5) Uani 1 1 d . . .
H72A H 0.4183 0.2665 -0.1302 0.078 Uiso 1 1 calc R . .
H72B H 0.4725 0.1594 -0.1089 0.078 Uiso 1 1 calc R . .
H72C H 0.4367 0.2006 -0.2042 0.078 Uiso 1 1 calc R . .
