#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/02/4080242.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_4080242
loop_
_publ_author_name
'Tao, Xin'
'Gao, Wei'
'Huo, Hang'
'Mu, Ying'
_publ_section_title
;
 AchiralCs-Symmetric Half-Sandwich Scandium(III) Complexes with
 Imine--Cyclopentadienyl Ligands Catalyze Isotactic Polymerization of
 1-Hexene
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1287
_journal_paper_doi               10.1021/om301026e
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C24.5 H27 Cl3 N Sc'
_chemical_formula_weight         486.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.303(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.949(2)
_cell_length_b                   14.6979(17)
_cell_length_c                   17.889(2)
_cell_measurement_reflns_used    5150
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.26
_cell_volume                     4848.6(9)
_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      185(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17718
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.9383
_exptl_absorpt_correction_T_min  0.9094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0620P)²+40.3052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1968
_refine_ls_wR_factor_ref         0.2046
_reflns_number_gt                3894
_reflns_number_total             4779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301026e_si_001.cif
_cod_data_source_block           complex_2c
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4848.7(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C24.50 H27 Cl3 N Sc'
_cod_database_code               4080242
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.1141(2) 0.3362(3) 0.0717(2) 0.0230(10) Uani 1 1 d .
C2 C 0.0649(2) 0.3823(3) 0.1085(3) 0.0275(10) Uani 1 1 d .
C3 C 0.0705(3) 0.4767(4) 0.0946(3) 0.0345(12) Uani 1 1 d .
C4 C 0.1236(3) 0.4885(3) 0.0509(3) 0.0357(12) Uani 1 1 d .
C5 C 0.1495(3) 0.4019(3) 0.0352(3) 0.0303(11) Uani 1 1 d .
C6 C 0.0148(3) 0.3366(4) 0.1501(3) 0.0435(14) Uani 1 1 d .
H6A H -0.0091 0.3826 0.1753 0.065 Uiso 1 1 calc R
H6B H 0.0426 0.2952 0.1889 0.065 Uiso 1 1 calc R
H6C H -0.0218 0.3020 0.1135 0.065 Uiso 1 1 calc R
C7 C 0.0258(3) 0.5513(4) 0.1189(4) 0.0513(16) Uani 1 1 d .
H7A H -0.0126 0.5698 0.0749 0.077 Uiso 1 1 calc R
H7B H 0.0570 0.6037 0.1374 0.077 Uiso 1 1 calc R
H7C H 0.0041 0.5290 0.1601 0.077 Uiso 1 1 calc R
C8 C 0.1448(4) 0.5776(4) 0.0204(4) 0.0611(19) Uani 1 1 d .
H8A H 0.1113 0.5915 -0.0287 0.092 Uiso 1 1 calc R
H8B H 0.1943 0.5731 0.0129 0.092 Uiso 1 1 calc R
H8C H 0.1426 0.6262 0.0573 0.092 Uiso 1 1 calc R
C9 C 0.2035(3) 0.3833(4) -0.0123(3) 0.0456(14) Uani 1 1 d .
H9A H 0.2136 0.3178 -0.0120 0.068 Uiso 1 1 calc R
H9B H 0.2485 0.4163 0.0092 0.068 Uiso 1 1 calc R
H9C H 0.1838 0.4034 -0.0652 0.068 Uiso 1 1 calc R
C10 C 0.1173(2) 0.2365(3) 0.0612(3) 0.0239(10) Uani 1 1 d .
C11 C 0.0785(3) 0.2013(4) -0.0080(3) 0.0382(13) Uani 1 1 d .
H11 H 0.0526 0.2418 -0.0459 0.046 Uiso 1 1 calc R
C12 C 0.0761(3) 0.1092(4) -0.0234(3) 0.0452(14) Uani 1 1 d .
H12 H 0.0491 0.0872 -0.0714 0.054 Uiso 1 1 calc R
C13 C 0.1130(3) 0.0493(4) 0.0309(3) 0.0371(12) Uani 1 1 d .
H13 H 0.1108 -0.0142 0.0209 0.045 Uiso 1 1 calc R
C14 C 0.1528(3) 0.0821(3) 0.0995(3) 0.0327(11) Uani 1 1 d .
H14 H 0.1783 0.0406 0.1369 0.039 Uiso 1 1 calc R
C15 C 0.1565(2) 0.1753(3) 0.1155(3) 0.0253(10) Uani 1 1 d .
C16 C 0.2057(2) 0.2018(3) 0.1873(3) 0.0282(10) Uani 1 1 d .
H16 H 0.2279 0.1534 0.2195 0.034 Uiso 1 1 calc R
C17 C 0.2776(3) 0.2879(3) 0.2843(3) 0.0279(10) Uani 1 1 d .
C18 C 0.3505(3) 0.2919(3) 0.2812(3) 0.0338(11) Uani 1 1 d .
C19 C 0.4013(3) 0.3049(4) 0.3503(3) 0.0400(13) Uani 1 1 d .
H19 H 0.4514 0.3083 0.3503 0.048 Uiso 1 1 calc R
C20 C 0.3799(3) 0.3130(4) 0.4190(3) 0.0424(14) Uani 1 1 d .
H20 H 0.4150 0.3239 0.4653 0.051 Uiso 1 1 calc R
C21 C 0.3081(3) 0.3053(4) 0.4202(3) 0.0374(12) Uani 1 1 d .
H21 H 0.2941 0.3100 0.4678 0.045 Uiso 1 1 calc R
C22 C 0.2553(3) 0.2908(3) 0.3533(3) 0.0314(11) Uani 1 1 d .
C23 C 0.3747(3) 0.2788(5) 0.2073(3) 0.0484(15) Uani 1 1 d .
H23A H 0.4258 0.2962 0.2150 0.073 Uiso 1 1 calc R
H23B H 0.3452 0.3169 0.1671 0.073 Uiso 1 1 calc R
H23C H 0.3690 0.2148 0.1919 0.073 Uiso 1 1 calc R
C24 C 0.1777(3) 0.2733(4) 0.3563(3) 0.0410(13) Uani 1 1 d .
H24A H 0.1662 0.2089 0.3456 0.061 Uiso 1 1 calc R
H24B H 0.1456 0.3109 0.3176 0.061 Uiso 1 1 calc R
H24C H 0.1709 0.2887 0.4074 0.061 Uiso 1 1 calc R
Cl1 Cl 0.15729(8) 0.49640(10) 0.28237(8) 0.0439(4) Uani 1 1 d .
Cl2 Cl 0.29668(8) 0.50036(11) 0.16836(10) 0.0519(4) Uani 1 1 d .
N1 N 0.2228(2) 0.2826(3) 0.2123(2) 0.0247(8) Uani 1 1 d .
Sc1 Sc 0.18714(5) 0.42486(6) 0.17430(5) 0.0257(3) Uani 1 1 d .
Cl3 Cl 0.0121(2) 0.9144(2) 0.8351(2) 0.1474(15) Uani 1 1 d .
C31 C 0.0000 0.9799(10) 0.7500 0.183(12) Uani 1 2 d S
H31A H -0.0428 1.0197 0.7463 0.219 Uiso 0.50 1 calc PR
H31B H 0.0428 1.0197 0.7537 0.219 Uiso 0.50 1 calc PR
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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
C5 C1 C2 108.5(4) .
C5 C1 C10 125.3(4) .
C2 C1 C10 125.3(4) .
C5 C1 Sc1 74.5(3) .
C2 C1 Sc1 73.4(3) .
C10 C1 Sc1 126.7(3) .
C3 C2 C1 107.4(4) .
C3 C2 C6 127.5(5) .
C1 C2 C6 125.0(5) .
C3 C2 Sc1 74.3(3) .
C1 C2 Sc1 72.2(3) .
C6 C2 Sc1 121.2(3) .
C2 C3 C4 107.9(4) .
C2 C3 C7 126.3(5) .
C4 C3 C7 125.8(5) .
C2 C3 Sc1 71.9(3) .
C4 C3 Sc1 72.6(3) .
C7 C3 Sc1 123.2(3) .
C5 C4 C3 108.8(4) .
C5 C4 C8 125.1(5) .
C3 C4 C8 125.9(5) .
C5 C4 Sc1 73.4(3) .
C3 C4 Sc1 73.7(3) .
C8 C4 Sc1 122.8(4) .
C4 C5 C1 107.3(4) .
C4 C5 C9 126.2(5) .
C1 C5 C9 126.5(5) .
C4 C5 Sc1 73.0(3) .
C1 C5 Sc1 71.6(3) .
C9 C5 Sc1 121.6(3) .
C2 C6 H6A 109.5 .
C2 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C2 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C3 C7 H7A 109.5 .
C3 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C3 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C4 C8 H8A 109.5 .
C4 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C4 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C5 C9 H9A 109.5 .
C5 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C5 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C11 C10 C15 117.8(4) .
C11 C10 C1 117.0(4) .
C15 C10 C1 125.2(4) .
C12 C11 C10 122.1(5) .
C12 C11 H11 119.0 .
C10 C11 H11 119.0 .
C13 C12 C11 119.9(5) .
C13 C12 H12 120.1 .
C11 C12 H12 120.1 .
C14 C13 C12 119.5(5) .
C14 C13 H13 120.2 .
C12 C13 H13 120.2 .
C13 C14 C15 121.2(5) .
C13 C14 H14 119.4 .
C15 C14 H14 119.4 .
C14 C15 C10 119.5(4) .
C14 C15 C16 115.8(4) .
C10 C15 C16 124.6(4) .
N1 C16 C15 127.9(4) .
N1 C16 H16 116.1 .
C15 C16 H16 116.1 .
C22 C17 C18 122.6(4) .
C22 C17 N1 119.0(4) .
C18 C17 N1 118.4(4) .
C19 C18 C17 117.2(5) .
C19 C18 C23 120.5(5) .
C17 C18 C23 122.2(4) .
C20 C19 C18 121.0(5) .
C20 C19 H19 119.5 .
C18 C19 H19 119.5 .
C21 C20 C19 120.1(5) .
C21 C20 H20 119.9 .
C19 C20 H20 119.9 .
C20 C21 C22 121.3(5) .
C20 C21 H21 119.3 .
C22 C21 H21 119.3 .
C21 C22 C17 117.6(5) .
C21 C22 C24 120.8(5) .
C17 C22 C24 121.5(4) .
C18 C23 H23A 109.5 .
C18 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C18 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C22 C24 H24A 109.5 .
C22 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C22 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C16 N1 C17 115.3(4) .
C16 N1 Sc1 135.9(3) .
C17 N1 Sc1 108.7(3) .
N1 Sc1 Cl2 104.00(11) .
N1 Sc1 Cl1 105.99(11) .
Cl2 Sc1 Cl1 101.72(6) .
N1 Sc1 C1 78.97(14) .
Cl2 Sc1 C1 124.91(12) .
Cl1 Sc1 C1 130.91(12) .
N1 Sc1 C2 95.40(15) .
Cl2 Sc1 C2 147.60(13) .
Cl1 Sc1 C2 97.43(12) .
C1 Sc1 C2 34.36(15) .
N1 Sc1 C4 132.75(15) .
Cl2 Sc1 C4 92.00(14) .
Cl1 Sc1 C4 113.87(14) .
C1 Sc1 C4 56.06(16) .
C2 Sc1 C4 56.17(17) .
N1 Sc1 C5 100.14(15) .
Cl2 Sc1 C5 94.12(13) .
Cl1 Sc1 C5 144.89(13) .
C1 Sc1 C5 33.91(16) .
C2 Sc1 C5 56.58(16) .
C4 Sc1 C5 33.62(17) .
N1 Sc1 C3 129.03(16) .
Cl2 Sc1 C3 120.46(14) .
Cl1 Sc1 C3 89.08(13) .
C1 Sc1 C3 56.23(16) .
C2 Sc1 C3 33.73(17) .
C4 Sc1 C3 33.66(19) .
C5 Sc1 C3 56.02(17) .
Cl3 C31 Cl3 114.1(8) 2_556
Cl3 C31 H31A 108.7 2_556
Cl3 C31 H31A 108.7 .
Cl3 C31 H31B 108.7 2_556
Cl3 C31 H31B 108.7 .
H31A C31 H31B 107.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.418(7) .
C1 C2 1.429(7) .
C1 C10 1.480(6) .
C1 Sc1 2.412(4) .
C2 C3 1.418(7) .
C2 C6 1.493(7) .
C2 Sc1 2.427(5) .
C3 C4 1.419(8) .
C3 C7 1.509(7) .
C3 Sc1 2.459(5) .
C4 C5 1.415(7) .
C4 C8 1.509(8) .
C4 Sc1 2.444(5) .
C5 C9 1.498(7) .
C5 Sc1 2.450(5) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.386(7) .
C10 C15 1.405(6) .
C11 C12 1.380(8) .
C11 H11 0.9500 .
C12 C13 1.376(8) .
C12 H12 0.9500 .
C13 C14 1.372(7) .
C13 H13 0.9500 .
C14 C15 1.398(7) .
C14 H14 0.9500 .
C15 C16 1.456(6) .
C16 N1 1.285(6) .
C16 H16 0.9500 .
C17 C22 1.394(7) .
C17 C18 1.397(7) .
C17 N1 1.458(5) .
C18 C19 1.395(7) .
C18 C23 1.507(8) .
C19 C20 1.385(8) .
C19 H19 0.9500 .
C20 C21 1.370(8) .
C20 H20 0.9500 .
C21 C22 1.387(7) .
C21 H21 0.9500 .
C22 C24 1.505(7) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
Cl1 Sc1 2.3804(16) .
Cl2 Sc1 2.3776(17) .
N1 Sc1 2.254(4) .
Cl3 C31 1.771(8) .
C31 Cl3 1.771(8) 2_556
C31 H31A 0.9900 .
C31 H31B 0.9900 .
