#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/02/4060212.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_4060212
loop_
_publ_author_name
'Eugene Y.-X. Chen'
'Richard E. Campbell'
'David D. Devore'
'D. Patrick Green'
'Bernie Link'
'Jorge Soto'
'David R. Wilson'
'Khalil A. Abboud'
_publ_section_title
;
Divalentansa-Zirconocenes: Stereoselective Synthesis and High Activity
for Propylene Polymerization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              42
_journal_page_last               43
_journal_paper_doi               10.1021/ja0381611
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C60.5 H56 Si Zr'
_chemical_formula_weight         902.36
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                95.175(1)
_cell_angle_beta                 95.375(1)
_cell_angle_gamma                113.504(1)
_cell_formula_units_Z            2
_cell_length_a                   12.3585(1)
_cell_length_b                   12.4741(2)
_cell_length_c                   16.6548(3)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     2321.16(6)
_diffrn_ambient_temperature      173(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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15687
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_ls_extinction_coef       0.0026(4)
_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     569
_refine_ls_number_reflns         10419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0317
_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)+(0.0453P)²+0.5751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                8874
_reflns_number_total             10419
_reflns_threshold_expression     >2σ(I)
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_formula_sum        'C60.50 H56 Si Zr'
_cod_database_code               4060212
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.460957(14) 0.256828(13) 0.179897(9) 0.01922(5) Uani 1 1 d . . .
Si Si 0.52560(4) 0.28075(4) -0.00798(3) 0.02532(10) Uani 1 1 d . . .
C1 C 0.46888(15) 0.36719(14) 0.06202(10) 0.0232(3) Uani 1 1 d . . .
C2 C 0.34834(15) 0.32830(14) 0.07994(10) 0.0229(3) Uani 1 1 d . . .
C3 C 0.34757(15) 0.38927(14) 0.15520(10) 0.0228(3) Uani 1 1 d . . .
H3A H 0.2794 0.3763 0.1816 0.027 Uiso 1 1 calc R . .
C4 C 0.46570(15) 0.47345(14) 0.18518(10) 0.0229(3) Uani 1 1 d . . .
C5 C 0.51284(16) 0.56191(15) 0.25575(10) 0.0258(3) Uani 1 1 d . . .
C6 C 0.63233(17) 0.63409(16) 0.26572(11) 0.0314(4) Uani 1 1 d . . .
H6A H 0.6658 0.6932 0.3120 0.038 Uiso 1 1 calc R . .
C7 C 0.70738(17) 0.62294(16) 0.20884(13) 0.0337(4) Uani 1 1 d . . .
H7A H 0.7892 0.6758 0.2174 0.040 Uiso 1 1 calc R . .
C8 C 0.66468(16) 0.53814(15) 0.14220(12) 0.0297(4) Uani 1 1 d . . .
H8A H 0.7167 0.5316 0.1054 0.036 Uiso 1 1 calc R . .
C9 C 0.54170(15) 0.45943(14) 0.12815(10) 0.0236(3) Uani 1 1 d . . .
C10 C 0.53362(15) 0.17705(15) 0.06521(10) 0.0236(3) Uani 1 1 d . . .
C11 C 0.62403(15) 0.20455(15) 0.13463(10) 0.0237(3) Uani 1 1 d . . .
C12 C 0.57910(15) 0.12547(14) 0.19075(10) 0.0241(3) Uani 1 1 d . . .
H12A H 0.6205 0.1273 0.2422 0.029 Uiso 1 1 calc R . .
C13 C 0.46208(15) 0.04257(14) 0.15819(10) 0.0240(3) Uani 1 1 d . . .
C14 C 0.37892(17) -0.05796(15) 0.18825(11) 0.0282(4) Uani 1 1 d . . .
C15 C 0.27383(17) -0.12563(15) 0.13799(12) 0.0330(4) Uani 1 1 d . . .
H15A H 0.2174 -0.1929 0.1564 0.040 Uiso 1 1 calc R . .
C16 C 0.24673(17) -0.09861(16) 0.05981(12) 0.0348(4) Uani 1 1 d . . .
H16A H 0.1743 -0.1495 0.0265 0.042 Uiso 1 1 calc R . .
C17 C 0.32266(16) -0.00085(15) 0.03133(11) 0.0294(4) Uani 1 1 d . . .
H17A H 0.3020 0.0173 -0.0205 0.035 Uiso 1 1 calc R . .
C18 C 0.43295(15) 0.07352(15) 0.08013(10) 0.0239(3) Uani 1 1 d . . .
C19 C 0.27271(15) 0.14852(15) 0.23845(10) 0.0254(3) Uani 1 1 d . . .
H19A H 0.2941 0.0897 0.2134 0.031 Uiso 1 1 calc R . .
C20 C 0.35956(15) 0.23921(15) 0.29637(10) 0.0248(3) Uani 1 1 d . . .
H20A H 0.3419 0.3022 0.3187 0.030 Uiso 1 1 calc R . .
C21 C 0.47155(15) 0.23906(15) 0.32201(9) 0.0240(3) Uani 1 1 d . . .
H21A H 0.4747 0.1706 0.3409 0.029 Uiso 1 1 calc R . .
C22 C 0.57990(15) 0.33866(15) 0.32032(10) 0.0245(3) Uani 1 1 d . . .
H22A H 0.5754 0.4043 0.2977 0.029 Uiso 1 1 calc R . .
C23 C 0.69820(15) 0.34627(15) 0.35138(10) 0.0244(3) Uani 1 1 d . . .
C24 C 0.79903(16) 0.45160(16) 0.35184(11) 0.0300(4) Uani 1 1 d . . .
H24B H 0.7893 0.5167 0.3319 0.036 Uiso 1 1 calc R . .
C25 C 0.91231(17) 0.46291(18) 0.38065(13) 0.0378(4) Uani 1 1 d . . .
H25B H 0.9788 0.5356 0.3807 0.045 Uiso 1 1 calc R . .
C26 C 0.92985(17) 0.36925(19) 0.40939(12) 0.0386(5) Uani 1 1 d . . .
H26B H 1.0079 0.3766 0.4279 0.046 Uiso 1 1 calc R . .
C27 C 0.83151(18) 0.26457(18) 0.41064(11) 0.0343(4) Uani 1 1 d . . .
H27B H 0.8423 0.2000 0.4305 0.041 Uiso 1 1 calc R . .
C28 C 0.71704(16) 0.25340(16) 0.38304(10) 0.0279(4) Uani 1 1 d . . .
H28B H 0.6506 0.1818 0.3857 0.033 Uiso 1 1 calc R . .
C29 C 0.15168(15) 0.13959(15) 0.21466(11) 0.0267(3) Uani 1 1 d . . .
C30 C 0.10877(16) 0.21939(16) 0.24893(11) 0.0292(4) Uani 1 1 d . . .
H30A H 0.1596 0.2824 0.2896 0.035 Uiso 1 1 calc R . .
C31 C -0.00645(17) 0.20811(18) 0.22457(13) 0.0361(4) Uani 1 1 d . . .
H31A H -0.0330 0.2638 0.2482 0.043 Uiso 1 1 calc R . .
C32 C -0.08279(18) 0.1162(2) 0.16606(14) 0.0438(5) Uani 1 1 d . . .
H32A H -0.1617 0.1081 0.1497 0.053 Uiso 1 1 calc R . .
C33 C -0.04231(19) 0.0360(2) 0.13168(15) 0.0473(5) Uani 1 1 d . . .
H33A H -0.0939 -0.0271 0.0913 0.057 Uiso 1 1 calc R . .
C34 C 0.07239(17) 0.04704(17) 0.15566(13) 0.0367(4) Uani 1 1 d . . .
H34A H 0.0980 -0.0092 0.1317 0.044 Uiso 1 1 calc R . .
C35 C 0.23556(16) 0.24361(16) 0.02661(11) 0.0294(4) Uani 1 1 d . . .
H35A H 0.1669 0.2339 0.0550 0.044 Uiso 1 1 calc R . .
H35B H 0.2394 0.1670 0.0145 0.044 Uiso 1 1 calc R . .
H35C H 0.2270 0.2749 -0.0244 0.044 Uiso 1 1 calc R . .
C36 C 0.75008(15) 0.29720(16) 0.14620(11) 0.0293(4) Uani 1 1 d . . .
H36A H 0.7913 0.2961 0.1991 0.044 Uiso 1 1 calc R . .
H36B H 0.7491 0.3751 0.1443 0.044 Uiso 1 1 calc R . .
H36C H 0.7918 0.2807 0.1027 0.044 Uiso 1 1 calc R . .
C37 C 0.67083(18) 0.37279(18) -0.03956(12) 0.0362(4) Uani 1 1 d . . .
H37A H 0.6956 0.3231 -0.0758 0.054 Uiso 1 1 calc R . .
H37B H 0.7311 0.4090 0.0088 0.054 Uiso 1 1 calc R . .
H37C H 0.6623 0.4348 -0.0683 0.054 Uiso 1 1 calc R . .
C38 C 0.4226(2) 0.20129(19) -0.10390(11) 0.0370(4) Uani 1 1 d . . .
H38A H 0.4589 0.1589 -0.1366 0.056 Uiso 1 1 calc R . .
H38B H 0.4078 0.2584 -0.1350 0.056 Uiso 1 1 calc R . .
H38C H 0.3470 0.1449 -0.0905 0.056 Uiso 1 1 calc R . .
C39 C 0.43353(17) 0.56981(15) 0.31557(11) 0.0286(4) Uani 1 1 d . . .
C40 C 0.32142(18) 0.56763(17) 0.29090(12) 0.0337(4) Uani 1 1 d . . .
H40A H 0.2971 0.5668 0.2349 0.040 Uiso 1 1 calc R . .
C41 C 0.2450(2) 0.5667(2) 0.34713(14) 0.0452(5) Uani 1 1 d . . .
H41A H 0.1689 0.5648 0.3292 0.054 Uiso 1 1 calc R . .
C42 C 0.2788(2) 0.5686(2) 0.42911(14) 0.0501(6) Uani 1 1 d . . .
H42A H 0.2256 0.5662 0.4672 0.060 Uiso 1 1 calc R . .
C43 C 0.3905(3) 0.57409(19) 0.45488(13) 0.0490(6) Uani 1 1 d . . .
H43A H 0.4149 0.5773 0.5112 0.059 Uiso 1 1 calc R . .
C44 C 0.4678(2) 0.57491(17) 0.39893(11) 0.0382(5) Uani 1 1 d . . .
H44A H 0.5446 0.5790 0.4175 0.046 Uiso 1 1 calc R . .
C45 C 0.40322(18) -0.08487(15) 0.27143(11) 0.0326(4) Uani 1 1 d . . .
C46 C 0.5112(2) -0.08741(17) 0.30096(12) 0.0364(4) Uani 1 1 d . . .
H46A H 0.5719 -0.0723 0.2670 0.044 Uiso 1 1 calc R . .
C47 C 0.5316(2) -0.11189(19) 0.37979(13) 0.0463(5) Uani 1 1 d . . .
H47A H 0.6051 -0.1150 0.3987 0.056 Uiso 1 1 calc R . .
C48 C 0.4455(3) -0.1315(2) 0.43009(14) 0.0557(7) Uani 1 1 d . . .
H48A H 0.4598 -0.1472 0.4839 0.067 Uiso 1 1 calc R . .
C49 C 0.3381(3) -0.1283(2) 0.40233(15) 0.0590(7) Uani 1 1 d . . .
H49A H 0.2790 -0.1413 0.4373 0.071 Uiso 1 1 calc R . .
C50 C 0.3159(2) -0.10599(19) 0.32332(14) 0.0452(5) Uani 1 1 d . . .
H50A H 0.2413 -0.1051 0.3045 0.054 Uiso 1 1 calc R . .
C51 C 0.8492(2) 0.8416(2) 0.46509(16) 0.0607(7) Uani 1 1 d . . .
C52 C 0.9058(3) 0.7708(2) 0.43941(19) 0.0683(8) Uani 1 1 d . . .
H52A H 0.8979 0.7041 0.4657 0.082 Uiso 1 1 calc R . .
C53 C 0.9732(3) 0.7957(3) 0.3765(2) 0.0794(9) Uani 1 1 d . . .
H53A H 1.0126 0.7471 0.3610 0.095 Uiso 1 1 calc R . .
C54 C 0.9838(3) 0.8873(3) 0.3370(2) 0.0831(10) Uani 1 1 d . . .
H54A H 1.0298 0.9034 0.2935 0.100 Uiso 1 1 calc R . .
C55 C 0.9277(3) 0.9576(3) 0.3598(3) 0.0902(12) Uani 1 1 d . . .
H55A H 0.9339 1.0220 0.3314 0.108 Uiso 1 1 calc R . .
C56 C 0.8621(3) 0.9358(2) 0.4238(2) 0.0687(8) Uani 1 1 d . . .
H56A H 0.8252 0.9867 0.4396 0.082 Uiso 1 1 calc R . .
C57 C 0.7761(3) 0.8147(4) 0.5333(2) 0.1075(15) Uani 1 1 d . . .
H57A H 0.7434 0.8738 0.5425 0.161 Uiso 1 1 calc R . .
H57B H 0.8264 0.8164 0.5829 0.161 Uiso 1 1 calc R . .
H57C H 0.7106 0.7362 0.5190 0.161 Uiso 1 1 calc R . .
C58 C 1.0120(3) 0.5275(5) 0.0846(4) 0.1134(16) Uani 1 1 d . . .
C59 C 1.0244(3) 0.4276(4) 0.0490(4) 0.1183(19) Uani 1 1 d . . .
H59A H 1.0400 0.3769 0.0830 0.142 Uiso 1 1 calc R . .
C60 C 1.0144(3) 0.4014(4) -0.0338(4) 0.1156(18) Uani 1 1 d . . .
H60A H 1.0256 0.3345 -0.0564 0.139 Uiso 1 1 calc R . .
C61 C 1.0240(6) 0.5485(8) 0.1615(5) 0.110(3) Uani 0.50 1 d P . .
H61A H 1.0126 0.6205 0.1772 0.164 Uiso 0.50 1 calc PR . .
H61B H 1.1041 0.5592 0.1846 0.164 Uiso 0.50 1 calc PR . .
H61C H 0.9645 0.4820 0.1823 0.164 Uiso 0.50 1 calc PR . .
