#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/33/4113328.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_4113328
loop_
_publ_author_name
'Levi J. Irwin'
'Joseph H. Reibenspies'
'Stephen A. Miller'
_publ_section_title
;
 A Sterically Expanded "Constrained Geometry Catalyst" for Highly Active
 Olefin Polymerization and Copolymerization: An Unyielding Comonomer
 Effect
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16716
_journal_page_last               16717
_journal_paper_doi               10.1021/ja044678g
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C29 H38'
_chemical_formula_weight         386.59
_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                 92.950(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7601(15)
_cell_length_b                   16.182(4)
_cell_length_c                   24.356(6)
_cell_measurement_reflns_used    1010
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.65
_cell_volume                     2267.2(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      110(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.978
_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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22289
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.9632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         5515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0654
_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)+(0.0627P)²+1.9168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                4207
_reflns_number_total             5515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja044678gsi20040902_032802.cif
_cod_data_source_block           sm34
_cod_database_code               4113328
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
C1 C 0.7617(4) 0.44283(11) 0.45819(8) 0.0176(4) Uani 1 1 d .
H1A H 0.8792 0.4434 0.4893 0.021 Uiso 1 1 calc R
H1B H 0.6583 0.4913 0.4611 0.021 Uiso 1 1 calc R
C2 C 0.6243(3) 0.36296(11) 0.45673(7) 0.0136(4) Uani 1 1 d .
C3 C 0.4883(3) 0.32855(11) 0.49574(7) 0.0138(4) Uani 1 1 d .
H3 H 0.4677 0.3574 0.5291 0.017 Uiso 1 1 calc R
C4 C 0.3798(3) 0.25151(11) 0.48691(7) 0.0120(4) Uani 1 1 d .
C5 C 0.2423(3) 0.21409(11) 0.53313(7) 0.0135(4) Uani 1 1 d .
C6 C 0.0740(4) 0.14776(12) 0.50937(8) 0.0194(4) Uani 1 1 d .
H6A H 0.0030 0.1183 0.5399 0.023 Uiso 1 1 calc R
H6B H -0.0524 0.1748 0.4869 0.023 Uiso 1 1 calc R
C7 C 0.1975(4) 0.08557(11) 0.47392(8) 0.0202(4) Uani 1 1 d .
H7A H 0.0864 0.0417 0.4619 0.024 Uiso 1 1 calc R
H7B H 0.3254 0.0593 0.4963 0.024 Uiso 1 1 calc R
C8 C 0.2973(3) 0.12564(10) 0.42308(7) 0.0140(4) Uani 1 1 d .
C9 C 0.4102(3) 0.20908(10) 0.43717(7) 0.0110(3) Uani 1 1 d .
C10 C 0.5459(3) 0.24557(11) 0.39750(7) 0.0121(4) Uani 1 1 d .
H10 H 0.5634 0.2182 0.3634 0.015 Uiso 1 1 calc R
C11 C 0.6548(3) 0.32096(11) 0.40733(7) 0.0120(4) Uani 1 1 d .
C12 C 0.8122(3) 0.36982(10) 0.37441(7) 0.0123(4) Uani 1 1 d .
C13 C 0.8988(3) 0.35519(11) 0.32323(7) 0.0129(4) Uani 1 1 d .
H13 H 0.8581 0.3057 0.3041 0.015 Uiso 1 1 calc R
C14 C 1.0460(3) 0.41275(11) 0.29927(7) 0.0119(4) Uani 1 1 d .
C15 C 1.1329(3) 0.39125(11) 0.24247(7) 0.0132(4) Uani 1 1 d .
C16 C 1.2663(3) 0.46405(11) 0.21818(7) 0.0167(4) Uani 1 1 d .
H16A H 1.3691 0.4425 0.1901 0.020 Uiso 1 1 calc R
H16B H 1.1534 0.5022 0.1995 0.020 Uiso 1 1 calc R
C17 C 1.4124(3) 0.51203(11) 0.26090(8) 0.0166(4) Uani 1 1 d .
H17A H 1.4998 0.5557 0.2424 0.020 Uiso 1 1 calc R
H17B H 1.5265 0.4743 0.2795 0.020 Uiso 1 1 calc R
C18 C 1.2622(3) 0.55186(11) 0.30401(7) 0.0133(4) Uani 1 1 d .
C19 C 1.1088(3) 0.48520(10) 0.32860(7) 0.0119(4) Uani 1 1 d .
C20 C 1.0221(3) 0.49829(11) 0.38080(7) 0.0149(4) Uani 1 1 d .
H20 H 1.0648 0.5469 0.4007 0.018 Uiso 1 1 calc R
C21 C 0.8759(3) 0.44168(11) 0.40352(7) 0.0137(4) Uani 1 1 d .
C22 C 0.0952(3) 0.27935(12) 0.56127(8) 0.0185(4) Uani 1 1 d .
H22A H 0.1980 0.3192 0.5806 0.028 Uiso 1 1 calc R
H22B H -0.0026 0.2522 0.5877 0.028 Uiso 1 1 calc R
H22C H -0.0037 0.3082 0.5335 0.028 Uiso 1 1 calc R
C23 C 0.4162(4) 0.17687(12) 0.57614(8) 0.0206(4) Uani 1 1 d .
H23A H 0.5148 0.1365 0.5584 0.031 Uiso 1 1 calc R
H23B H 0.3314 0.1494 0.6048 0.031 Uiso 1 1 calc R
H23C H 0.5134 0.2209 0.5926 0.031 Uiso 1 1 calc R
C24 C 0.4734(4) 0.06466(12) 0.40075(9) 0.0204(4) Uani 1 1 d .
H24A H 0.5312 0.0862 0.3664 0.031 Uiso 1 1 calc R
H24B H 0.3978 0.0112 0.3938 0.031 Uiso 1 1 calc R
H24C H 0.6038 0.0577 0.4278 0.031 Uiso 1 1 calc R
C25 C 0.1022(4) 0.13974(13) 0.37868(8) 0.0221(4) Uani 1 1 d .
H25A H -0.0171 0.1756 0.3933 0.033 Uiso 1 1 calc R
H25B H 0.0327 0.0865 0.3678 0.033 Uiso 1 1 calc R
H25C H 0.1665 0.1661 0.3466 0.033 Uiso 1 1 calc R
C26 C 1.2968(3) 0.31584(11) 0.24867(8) 0.0178(4) Uani 1 1 d .
H26A H 1.4302 0.3299 0.2735 0.027 Uiso 1 1 calc R
H26B H 1.3516 0.3007 0.2126 0.027 Uiso 1 1 calc R
H26C H 1.2126 0.2692 0.2638 0.027 Uiso 1 1 calc R
C27 C 0.9290(3) 0.37055(12) 0.20180(8) 0.0186(4) Uani 1 1 d .
H27A H 0.8528 0.3199 0.2136 0.028 Uiso 1 1 calc R
H27B H 0.9871 0.3623 0.1651 0.028 Uiso 1 1 calc R
H27C H 0.8170 0.4162 0.2008 0.028 Uiso 1 1 calc R
C28 C 1.4264(4) 0.59266(12) 0.34762(8) 0.0212(4) Uani 1 1 d .
H28A H 1.3352 0.6241 0.3733 0.032 Uiso 1 1 calc R
H28B H 1.5329 0.6300 0.3296 0.032 Uiso 1 1 calc R
H28C H 1.5161 0.5499 0.3678 0.032 Uiso 1 1 calc R
C29 C 1.1037(4) 0.61948(12) 0.27793(8) 0.0202(4) Uani 1 1 d .
H29A H 0.9917 0.5943 0.2513 0.030 Uiso 1 1 calc R
H29B H 1.1985 0.6599 0.2592 0.030 Uiso 1 1 calc R
H29C H 1.0201 0.6472 0.3067 0.030 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C1 C21 102.64(14)
C3 C2 C11 119.78(16)
C3 C2 C1 130.00(16)
C11 C2 C1 110.21(15)
C2 C3 C4 121.09(16)
C3 C4 C9 119.25(15)
C3 C4 C5 118.70(15)
C9 C4 C5 121.97(15)
C4 C5 C23 108.19(15)
C4 C5 C22 111.92(14)
C23 C5 C22 108.70(15)
C4 C5 C6 109.78(15)
C23 C5 C6 111.05(16)
C22 C5 C6 107.22(15)
C7 C6 C5 111.71(16)
C6 C7 C8 112.50(15)
C9 C8 C24 111.47(15)
C9 C8 C7 111.36(15)
C24 C8 C7 107.21(15)
C9 C8 C25 108.29(15)
C24 C8 C25 108.61(16)
C7 C8 C25 109.86(16)
C10 C9 C4 118.96(16)
C10 C9 C8 117.52(15)
C4 C9 C8 123.50(15)
C11 C10 C9 120.93(16)
C10 C11 C2 119.95(16)
C10 C11 C12 131.64(16)
C2 C11 C12 108.40(15)
C13 C12 C21 119.97(16)
C13 C12 C11 131.18(16)
C21 C12 C11 108.85(15)
C12 C13 C14 120.82(16)
C13 C14 C19 119.00(16)
C13 C14 C15 117.08(15)
C19 C14 C15 123.91(15)
C27 C15 C14 110.94(15)
C27 C15 C16 107.43(15)
C14 C15 C16 111.39(14)
C27 C15 C26 109.53(15)
C14 C15 C26 108.46(14)
C16 C15 C26 109.06(15)
C17 C16 C15 113.44(15)
C16 C17 C18 111.82(15)
C28 C18 C19 112.26(15)
C28 C18 C17 107.76(15)
C19 C18 C17 109.11(14)
C28 C18 C29 108.11(15)
C19 C18 C29 108.60(15)
C17 C18 C29 111.02(15)
C20 C19 C14 119.31(16)
C20 C19 C18 119.03(15)
C14 C19 C18 121.61(15)
C21 C20 C19 121.02(16)
C20 C21 C12 119.86(16)
C20 C21 C1 130.23(16)
C12 C21 C1 109.91(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.515(2)
C1 C21 1.515(2)
C2 C3 1.379(2)
C2 C11 1.401(2)
C3 C4 1.406(2)
C4 C9 1.411(2)
C4 C5 1.534(2)
C5 C23 1.535(3)
C5 C22 1.537(2)
C5 C6 1.539(3)
C6 C7 1.526(3)
C7 C8 1.535(2)
C8 C9 1.530(2)
C8 C24 1.535(2)
C8 C25 1.536(3)
C9 C10 1.404(2)
C10 C11 1.387(2)
C11 C12 1.471(2)
C12 C13 1.387(2)
C12 C21 1.401(2)
C13 C14 1.407(2)
C14 C19 1.410(2)
C14 C15 1.535(2)
C15 C27 1.533(3)
C15 C16 1.541(2)
C15 C26 1.546(3)
C16 C17 1.517(3)
C17 C18 1.536(2)
C18 C28 1.535(3)
C18 C19 1.535(2)
C18 C29 1.541(3)
C19 C20 1.406(2)
C20 C21 1.379(2)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C21 C1 C2 C3 178.21(19)
C21 C1 C2 C11 -0.1(2)
C11 C2 C3 C4 0.2(3)
C1 C2 C3 C4 -177.94(19)
C2 C3 C4 C9 -0.3(3)
C2 C3 C4 C5 176.52(17)
C3 C4 C5 C23 -77.8(2)
C9 C4 C5 C23 98.9(2)
C3 C4 C5 C22 41.9(2)
C9 C4 C5 C22 -141.40(18)
C3 C4 C5 C6 160.85(17)
C9 C4 C5 C6 -22.5(2)
C4 C5 C6 C7 50.7(2)
C23 C5 C6 C7 -68.88(19)
C22 C5 C6 C7 172.51(16)
C5 C6 C7 C8 -63.2(2)
C6 C7 C8 C9 41.6(2)
C6 C7 C8 C24 163.79(17)
C6 C7 C8 C25 -78.4(2)
C3 C4 C9 C10 -0.8(3)
C5 C4 C9 C10 -177.47(16)
C3 C4 C9 C8 -179.12(17)
C5 C4 C9 C8 4.2(3)
C24 C8 C9 C10 48.7(2)
C7 C8 C9 C10 168.43(16)
C25 C8 C9 C10 -70.7(2)
C24 C8 C9 C4 -132.92(18)
C7 C8 C9 C4 -13.2(2)
C25 C8 C9 C4 107.66(19)
C4 C9 C10 C11 1.9(3)
C8 C9 C10 C11 -179.66(16)
C9 C10 C11 C2 -2.0(3)
C9 C10 C11 C12 176.84(18)
C3 C2 C11 C10 0.9(3)
C1 C2 C11 C10 179.39(17)
C3 C2 C11 C12 -178.19(17)
C1 C2 C11 C12 0.3(2)
C10 C11 C12 C13 0.3(3)
C2 C11 C12 C13 179.18(19)
C10 C11 C12 C21 -179.34(19)
C2 C11 C12 C21 -0.4(2)
C21 C12 C13 C14 -1.6(3)
C11 C12 C13 C14 178.82(18)
C12 C13 C14 C19 1.3(3)
C12 C13 C14 C15 -179.91(16)
C13 C14 C15 C27 53.3(2)
C19 C14 C15 C27 -128.00(18)
C13 C14 C15 C16 172.90(16)
C19 C14 C15 C16 -8.4(2)
C13 C14 C15 C26 -67.1(2)
C19 C14 C15 C26 111.66(19)
C27 C15 C16 C17 158.47(15)
C14 C15 C16 C17 36.8(2)
C26 C15 C16 C17 -82.90(19)
C15 C16 C17 C18 -62.1(2)
C16 C17 C18 C28 175.49(15)
C16 C17 C18 C19 53.4(2)
C16 C17 C18 C29 -66.30(19)
C13 C14 C19 C20 -0.3(3)
C15 C14 C19 C20 -179.02(17)
C13 C14 C19 C18 -177.92(16)
C15 C14 C19 C18 3.4(3)
C28 C18 C19 C20 37.8(2)
C17 C18 C19 C20 157.16(17)
C29 C18 C19 C20 -81.7(2)
C28 C18 C19 C14 -144.61(17)
C17 C18 C19 C14 -25.2(2)
C29 C18 C19 C14 95.9(2)
C14 C19 C20 C21 -0.4(3)
C18 C19 C20 C21 177.32(17)
C19 C20 C21 C12 0.1(3)
C19 C20 C21 C1 -179.67(19)
C13 C12 C21 C20 0.9(3)
C11 C12 C21 C20 -179.41(17)
C13 C12 C21 C1 -179.30(17)
C11 C12 C21 C1 0.4(2)
C2 C1 C21 C20 179.58(19)
C2 C1 C21 C12 -0.2(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 11346996
