#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:13:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179804 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/00/7010029.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_7010029
loop_
_publ_author_name
'Lee, Hyosun'
'Bridgewater, Brian M.'
'Parkin, Gerard'
_publ_section_title
;
 Influence of a [Me2Si] ansa bridge on the barrier to rotation about
 the Zr--phenyl bond and on the generation and reactivity of benzyne
 intermediates: comparison of the structures and reactivity of
 [Me2Si(C5Me4)2]Zr(Ph)X and Cp*2Zr(Ph)X (X = H, Cl, Ph)
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4490
_journal_paper_doi               10.1039/b005117i
_journal_year                    2000
_chemical_formula_sum            'C26 H36 Zr'
_chemical_formula_weight         439.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.5760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2338(5)
_cell_length_b                   13.7292(7)
_cell_length_c                   17.2395(9)
_cell_measurement_temperature    203(2)
_cell_volume                     2333.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16414
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.9537
_exptl_absorpt_correction_T_min  0.8316
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.795
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0542P)²+2.7627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                4679
_reflns_number_total             5335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005117i.txt
_cod_data_source_block           zcs10
_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)/c
_cod_database_code               7010029
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.80859(2) 0.966945(16) 0.224109(13) 0.02849(10) Uani 1 1 d . . .
H1 H 0.934(3) 1.068(2) 0.2429(17) 0.034(7) Uiso 1 1 d . . .
C1 C 0.6817(3) 0.9977(3) 0.31067(19) 0.0530(8) Uani 1 1 d . . .
C2 C 0.7304(5) 1.0832(4) 0.3477(3) 0.0742(12) Uani 1 1 d . . .
H2A H 0.798(5) 1.114(4) 0.340(3) 0.10(2) Uiso 1 1 d . . .
C3 C 0.6747(10) 1.1293(5) 0.4036(3) 0.117(3) Uani 1 1 d . . .
H3A H 0.727(4) 1.196(3) 0.432(3) 0.071(12) Uiso 1 1 d . . .
C4 C 0.5710(11) 1.0892(9) 0.4237(4) 0.151(5) Uani 1 1 d . . .
H4A H 0.526(8) 1.113(5) 0.466(5) 0.18(3) Uiso 1 1 d . . .
C5 C 0.5174(6) 1.0039(9) 0.3892(4) 0.127(3) Uani 1 1 d . . .
H5A H 0.448(6) 0.972(4) 0.398(4) 0.11(2) Uiso 1 1 d . . .
C6 C 0.5722(5) 0.9569(5) 0.3328(3) 0.0772(14) Uani 1 1 d . . .
H6A H 0.546(5) 0.901(4) 0.312(3) 0.091(19) Uiso 1 1 d . . .
C11 C 0.5832(3) 1.0088(5) 0.1269(2) 0.0926(19) Uani 1 1 d . . .
C12 C 0.6460(3) 0.9358(2) 0.08821(18) 0.0529(8) Uani 1 1 d . . .
C13 C 0.7570(3) 0.9812(3) 0.07285(17) 0.0500(7) Uani 1 1 d . . .
C14 C 0.7666(5) 1.0733(3) 0.1000(2) 0.0675(11) Uani 1 1 d . . .
C15 C 0.6668(6) 1.0926(3) 0.1325(2) 0.0818(16) Uani 1 1 d . . .
C21 C 0.8540(3) 0.7932(2) 0.2713(2) 0.0491(7) Uani 1 1 d . . .
C22 C 0.9316(3) 0.8083(2) 0.21610(18) 0.0471(7) Uani 1 1 d . . .
C23 C 1.0321(3) 0.8775(2) 0.2497(2) 0.0484(7) Uani 1 1 d . . .
C24 C 1.0182(3) 0.9041(2) 0.32567(19) 0.0498(7) Uani 1 1 d . . .
C25 C 0.9096(3) 0.8513(2) 0.33995(18) 0.0496(7) Uani 1 1 d . . .
C31 C 0.4491(5) 0.9932(10) 0.1438(4) 0.261(8) Uani 1 1 d . . .
H31A H 0.4451 1.0309 0.1907 0.392 Uiso 1 1 calc R . .
H31B H 0.4380 0.9246 0.1540 0.392 Uiso 1 1 calc R . .
H31C H 0.3772 1.0139 0.0977 0.392 Uiso 1 1 calc R . .
C32 C 0.5848(7) 0.8387(4) 0.0583(3) 0.158(4) Uani 1 1 d . . .
H32A H 0.4922 0.8480 0.0260 0.237 Uiso 1 1 calc R . .
H32B H 0.5852 0.7971 0.1038 0.237 Uiso 1 1 calc R . .
H32C H 0.6375 0.8084 0.0257 0.237 Uiso 1 1 calc R . .
C33 C 0.8439(6) 0.9408(6) 0.0218(3) 0.134(3) Uani 1 1 d . . .
H33A H 0.8327 0.9807 -0.0260 0.201 Uiso 1 1 calc R . .
H33B H 0.8163 0.8745 0.0060 0.201 Uiso 1 1 calc R . .
H33C H 0.9384 0.9414 0.0526 0.201 Uiso 1 1 calc R . .
C34 C 0.8685(9) 1.1474(6) 0.0870(4) 0.196(5) Uani 1 1 d . . .
H34A H 0.8540 1.1586 0.0297 0.294 Uiso 1 1 calc R . .
H34B H 0.9597 1.1230 0.1097 0.294 Uiso 1 1 calc R . .
H34C H 0.8569 1.2081 0.1132 0.294 Uiso 1 1 calc R . .
C35 C 0.6295(12) 1.1878(5) 0.1663(3) 0.256(7) Uani 1 1 d . . .
H35A H 0.7058 1.2104 0.2091 0.385 Uiso 1 1 calc R . .
H35B H 0.5519 1.1775 0.1875 0.385 Uiso 1 1 calc R . .
H35C H 0.6072 1.2363 0.1239 0.385 Uiso 1 1 calc R . .
C41 C 0.7451(5) 0.7174(3) 0.2643(4) 0.0980(18) Uani 1 1 d . . .
H41A H 0.7789 0.6655 0.3026 0.147 Uiso 1 1 calc R . .
H41B H 0.7202 0.6910 0.2101 0.147 Uiso 1 1 calc R . .
H41C H 0.6662 0.7470 0.2757 0.147 Uiso 1 1 calc R . .
C42 C 0.9256(6) 0.7449(3) 0.1438(3) 0.0979(18) Uani 1 1 d . . .
H42A H 0.9681 0.6827 0.1615 0.147 Uiso 1 1 calc R . .
H42B H 0.9733 0.7767 0.1092 0.147 Uiso 1 1 calc R . .
H42C H 0.8317 0.7346 0.1143 0.147 Uiso 1 1 calc R . .
C43 C 1.1436(4) 0.9110(4) 0.2132(3) 0.0897(16) Uani 1 1 d . . .
H43A H 1.1485 0.9816 0.2145 0.135 Uiso 1 1 calc R . .
H43B H 1.1239 0.8888 0.1578 0.135 Uiso 1 1 calc R . .
H43C H 1.2296 0.8841 0.2438 0.135 Uiso 1 1 calc R . .
C44 C 1.1116(6) 0.9693(3) 0.3858(3) 0.099(2) Uani 1 1 d . . .
H44A H 1.0584 1.0133 0.4091 0.148 Uiso 1 1 calc R . .
H44B H 1.1672 1.0067 0.3590 0.148 Uiso 1 1 calc R . .
H44C H 1.1695 0.9300 0.4280 0.148 Uiso 1 1 calc R . .
C45 C 0.8725(6) 0.8462(4) 0.4188(3) 0.103(2) Uani 1 1 d . . .
H45A H 0.9384 0.8064 0.4566 0.154 Uiso 1 1 calc R . .
H45B H 0.7831 0.8174 0.4100 0.154 Uiso 1 1 calc R . .
H45C H 0.8721 0.9113 0.4406 0.154 Uiso 1 1 calc R . .
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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1 Zr C1 103.7(9) . . ?
H1 Zr C15 81.5(9) . . ?
C1 Zr C15 87.10(15) . . ?
H1 Zr C12 122.8(9) . . ?
C1 Zr C12 106.96(13) . . ?
C15 Zr C12 53.70(12) . . ?
H1 Zr C21 126.3(9) . . ?
C1 Zr C21 93.01(12) . . ?
C15 Zr C21 151.02(14) . . ?
C12 Zr C21 99.06(11) . . ?
H1 Zr C13 93.7(9) . . ?
C1 Zr C13 131.89(11) . . ?
C15 Zr C13 51.25(13) . . ?
C12 Zr C13 31.83(11) . . ?
C21 Zr C13 112.06(12) . . ?
H1 Zr C11 114.2(9) . . ?
C1 Zr C11 79.16(11) . . ?
C15 Zr C11 32.73(17) . . ?
C12 Zr C11 33.30(15) . . ?
C21 Zr C11 119.01(18) . . ?
C13 Zr C11 52.90(11) . . ?
H1 Zr C23 77.5(9) . . ?
C1 Zr C23 128.86(11) . . ?
C15 Zr C23 141.63(17) . . ?
C12 Zr C23 114.86(12) . . ?
C21 Zr C23 53.48(10) . . ?
C13 Zr C23 98.42(11) . . ?
C11 Zr C23 148.00(14) . . ?
H1 Zr C24 73.5(9) . . ?
C1 Zr C24 97.90(11) . . ?
C15 Zr C24 155.02(16) . . ?
C12 Zr C24 144.26(11) . . ?
C21 Zr C24 53.55(10) . . ?
C13 Zr C24 130.14(11) . . ?
C11 Zr C24 172.11(16) . . ?
C23 Zr C24 32.22(11) . . ?
H1 Zr C14 70.7(9) . . ?
C1 Zr C14 116.90(15) . . ?
C15 Zr C14 30.27(16) . . ?
C12 Zr C14 52.54(10) . . ?
C21 Zr C14 142.45(13) . . ?
C13 Zr C14 30.77(13) . . ?
C11 Zr C14 52.43(14) . . ?
C23 Zr C14 111.59(14) . . ?
C24 Zr C14 134.60(13) . . ?
H1 Zr C22 108.7(9) . . ?
C1 Zr C22 125.19(12) . . ?
C15 Zr C22 139.85(11) . . ?
C12 Zr C22 90.98(11) . . ?
C21 Zr C22 32.32(11) . . ?
C13 Zr C22 88.84(10) . . ?
C11 Zr C22 122.46(17) . . ?
C23 Zr C22 32.21(11) . . ?
C24 Zr C22 53.41(10) . . ?
C14 Zr C22 115.03(14) . . ?
H1 Zr C25 102.3(9) . . ?
C1 Zr C25 77.48(10) . . ?
C15 Zr C25 164.58(15) . . ?
C12 Zr C25 130.67(11) . . ?
C21 Zr C25 32.41(11) . . ?
C13 Zr C25 141.95(11) . . ?
C11 Zr C25 140.25(15) . . ?
C23 Zr C25 53.27(10) . . ?
C24 Zr C25 32.13(11) . . ?
C14 Zr C25 164.84(14) . . ?
C22 Zr C25 53.41(10) . . ?
C2 C1 C6 115.9(4) . . ?
C2 C1 Zr 105.4(3) . . ?
C6 C1 Zr 138.6(4) . . ?
C1 C2 C3 123.1(6) . . ?
C4 C3 C2 119.8(7) . . ?
C3 C4 C5 120.2(6) . . ?
C4 C5 C6 120.6(7) . . ?
C1 C6 C5 120.3(7) . . ?
C15 C11 C12 105.0(3) . . ?
C15 C11 C31 132.1(8) . . ?
C12 C11 C31 122.4(7) . . ?
C15 C11 Zr 73.33(19) . . ?
C12 C11 Zr 73.07(17) . . ?
C31 C11 Zr 124.1(3) . . ?
C13 C12 C11 105.4(3) . . ?
C13 C12 C32 128.5(5) . . ?
C11 C12 C32 125.2(5) . . ?
C13 C12 Zr 74.32(17) . . ?
C11 C12 Zr 73.63(18) . . ?
C32 C12 Zr 125.4(2) . . ?
C14 C13 C12 110.2(3) . . ?
C14 C13 C33 123.2(5) . . ?
C12 C13 C33 125.9(5) . . ?
C14 C13 Zr 74.80(19) . . ?
C12 C13 Zr 73.85(17) . . ?
C33 C13 Zr 125.4(2) . . ?
C15 C14 C13 110.2(4) . . ?
C15 C14 C34 124.7(6) . . ?
C13 C14 C34 124.7(6) . . ?
C15 C14 Zr 74.4(2) . . ?
C13 C14 Zr 74.43(19) . . ?
C34 C14 Zr 123.0(3) . . ?
C14 C15 C11 109.2(3) . . ?
C14 C15 C35 129.7(7) . . ?
C11 C15 C35 121.0(7) . . ?
C14 C15 Zr 75.3(2) . . ?
C11 C15 Zr 73.9(2) . . ?
C35 C15 Zr 120.7(3) . . ?
C22 C21 C25 108.0(3) . . ?
C22 C21 C41 126.0(4) . . ?
C25 C21 C41 125.4(4) . . ?
C22 C21 Zr 74.42(16) . . ?
C25 C21 Zr 74.58(16) . . ?
C41 C21 Zr 124.0(2) . . ?
C23 C22 C21 107.7(3) . . ?
C23 C22 C42 126.4(4) . . ?
C21 C22 C42 124.6(4) . . ?
C23 C22 Zr 73.52(16) . . ?
C21 C22 Zr 73.26(16) . . ?
C42 C22 Zr 129.0(2) . . ?
C24 C23 C22 108.3(3) . . ?
C24 C23 C43 125.8(4) . . ?
C22 C23 C43 125.7(4) . . ?
C24 C23 Zr 73.90(16) . . ?
C22 C23 Zr 74.26(16) . . ?
C43 C23 Zr 121.8(2) . . ?
C23 C24 C25 108.2(3) . . ?
C23 C24 C44 126.5(4) . . ?
C25 C24 C44 125.0(4) . . ?
C23 C24 Zr 73.89(16) . . ?
C25 C24 Zr 74.51(16) . . ?
C44 C24 Zr 122.6(2) . . ?
C24 C25 C21 107.7(3) . . ?
C24 C25 C45 125.8(4) . . ?
C21 C25 C45 125.9(4) . . ?
C24 C25 Zr 73.36(16) . . ?
C21 C25 Zr 73.00(16) . . ?
C45 C25 Zr 126.1(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr H1 1.85(3) . ?
Zr C1 2.266(3) . ?
Zr C15 2.519(3) . ?
Zr C12 2.520(3) . ?
Zr C21 2.523(3) . ?
Zr C13 2.525(3) . ?
Zr C11 2.527(3) . ?
Zr C23 2.529(3) . ?
Zr C24 2.529(3) . ?
Zr C14 2.530(3) . ?
Zr C22 2.538(3) . ?
Zr C25 2.543(3) . ?
C1 C2 1.365(6) . ?
C1 C6 1.394(6) . ?
C2 C3 1.396(8) . ?
C3 C4 1.321(13) . ?
C4 C5 1.361(13) . ?
C5 C6 1.403(9) . ?
C11 C15 1.422(7) . ?
C11 C12 1.446(7) . ?
C11 C31 1.492(6) . ?
C12 C13 1.383(5) . ?
C12 C32 1.504(5) . ?
C13 C14 1.341(5) . ?
C13 C33 1.515(5) . ?
C14 C15 1.318(7) . ?
C14 C34 1.516(6) . ?
C15 C35 1.521(6) . ?
C21 C22 1.409(5) . ?
C21 C25 1.414(5) . ?
C21 C41 1.505(5) . ?
C22 C23 1.406(5) . ?
C22 C42 1.507(5) . ?
C23 C24 1.403(5) . ?
C23 C43 1.515(5) . ?
C24 C25 1.404(5) . ?
C24 C44 1.502(5) . ?
C25 C45 1.508(4) . ?
