#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:43:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179860 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/56/7015642.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_7015642
loop_
_publ_author_name
'Liu, Kefeng'
'Wu, Qiaolin'
'Gao, Wei'
'Mu, Ying'
_publ_section_title
;
 Half-zirconocene anilide complexes: synthesis, characterization and
 catalytic properties for ethylene polymerization and copolymerization
 with 1-hexene.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4715
_journal_page_last               4721
_journal_paper_doi               10.1039/c0dt01789b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C23 H35 Cl2 N Zr'
_chemical_formula_weight         487.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2297(3)
_cell_length_b                   12.1798(4)
_cell_length_c                   21.4452(8)
_cell_measurement_reflns_used    12501
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      0.99
_cell_volume                     2410.78(14)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13134
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0306P)²+0.3349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                4598
_reflns_number_total             4729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01789b.txt
_cod_data_source_block           lkf1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P2(1)2(1)2(1) '
_cod_database_code               7015642
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Zr1 Zr 0.787547(18) 0.516094(13) 0.975493(8) 0.02592(5) Uani 1 1 d . . .
Cl1 Cl 0.84766(7) 0.68137(4) 1.03204(3) 0.05202(16) Uani 1 1 d . . .
Cl2 Cl 0.56688(5) 0.44624(5) 1.02109(3) 0.04493(13) Uani 1 1 d . . .
N1 N 0.72743(19) 0.56859(13) 0.89027(7) 0.0315(3) Uani 1 1 d . . .
C1 C 0.9863(2) 0.40803(16) 0.92407(9) 0.0289(4) Uani 1 1 d . . .
C2 C 1.05274(19) 0.46831(14) 0.97294(9) 0.0306(4) Uani 1 1 d . . .
C3 C 0.9975(2) 0.42846(15) 1.03058(9) 0.0312(4) Uani 1 1 d . . .
C4 C 0.8975(2) 0.34267(14) 1.01757(10) 0.0320(4) Uani 1 1 d . . .
C5 C 0.8897(2) 0.33171(15) 0.95143(9) 0.0308(4) Uani 1 1 d . . .
C6 C 1.0295(3) 0.4099(2) 0.85668(9) 0.0404(5) Uani 1 1 d . . .
H6A H 1.1044 0.3566 0.8496 0.061 Uiso 1 1 calc R . .
H6B H 1.0647 0.4816 0.8460 0.061 Uiso 1 1 calc R . .
H6C H 0.9469 0.3926 0.8313 0.061 Uiso 1 1 calc R . .
C7 C 1.1705(2) 0.55176(18) 0.96717(12) 0.0454(5) Uani 1 1 d . . .
H7A H 1.1520 0.6114 0.9953 0.068 Uiso 1 1 calc R . .
H7B H 1.1734 0.5790 0.9252 0.068 Uiso 1 1 calc R . .
H7C H 1.2619 0.5185 0.9773 0.068 Uiso 1 1 calc R . .
C8 C 1.0438(3) 0.4664(2) 1.09463(10) 0.0480(6) Uani 1 1 d . . .
H8A H 1.1449 0.4510 1.1004 0.072 Uiso 1 1 calc R . .
H8B H 0.9884 0.4284 1.1257 0.072 Uiso 1 1 calc R . .
H8C H 1.0276 0.5440 1.0984 0.072 Uiso 1 1 calc R . .
C9 C 0.8247(3) 0.26876(19) 1.06387(11) 0.0487(6) Uani 1 1 d . . .
H9A H 0.8804 0.2027 1.0686 0.073 Uiso 1 1 calc R . .
H9B H 0.7293 0.2507 1.0493 0.073 Uiso 1 1 calc R . .
H9C H 0.8178 0.3056 1.1033 0.073 Uiso 1 1 calc R . .
C10 C 0.8009(3) 0.24773(17) 0.91739(11) 0.0437(5) Uani 1 1 d . . .
H10A H 0.7849 0.2717 0.8753 0.066 Uiso 1 1 calc R . .
H10B H 0.7093 0.2388 0.9380 0.066 Uiso 1 1 calc R . .
H10C H 0.8515 0.1789 0.9170 0.066 Uiso 1 1 calc R . .
C11 C 0.6058(3) 0.6422(2) 0.90701(11) 0.0466(6) Uani 1 1 d . . .
H11A H 0.6268 0.7154 0.8930 0.070 Uiso 1 1 calc R . .
H11B H 0.5931 0.6423 0.9514 0.070 Uiso 1 1 calc R . .
H11C H 0.5186 0.6167 0.8874 0.070 Uiso 1 1 calc R . .
C12 C 0.7594(2) 0.56879(16) 0.82450(9) 0.0328(4) Uani 1 1 d . . .
C13 C 0.6853(2) 0.49669(17) 0.78428(9) 0.0359(4) Uani 1 1 d . . .
C14 C 0.7268(2) 0.4944(2) 0.72162(9) 0.0438(5) Uani 1 1 d . . .
H14 H 0.6804 0.4465 0.6944 0.053 Uiso 1 1 calc R . .
C15 C 0.8350(3) 0.5618(2) 0.69934(10) 0.0495(6) Uani 1 1 d . . .
H15 H 0.8625 0.5579 0.6577 0.059 Uiso 1 1 calc R . .
C16 C 0.9022(3) 0.6350(2) 0.73873(11) 0.0465(6) Uani 1 1 d . . .
H16 H 0.9730 0.6816 0.7229 0.056 Uiso 1 1 calc R . .
C17 C 0.8665(3) 0.64076(18) 0.80186(10) 0.0385(5) Uani 1 1 d . . .
C18 C 0.5581(3) 0.4271(2) 0.80517(11) 0.0450(5) Uani 1 1 d . . .
H18 H 0.5607 0.4222 0.8508 0.054 Uiso 1 1 calc R . .
C19 C 0.4153(3) 0.4824(3) 0.78634(13) 0.0648(7) Uani 1 1 d . . .
H19A H 0.4126 0.5556 0.8028 0.097 Uiso 1 1 calc R . .
H19B H 0.3354 0.4410 0.8027 0.097 Uiso 1 1 calc R . .
H19C H 0.4086 0.4851 0.7417 0.097 Uiso 1 1 calc R . .
C20 C 0.5617(3) 0.3092(2) 0.77878(13) 0.0595(7) Uani 1 1 d . . .
H20A H 0.5431 0.3112 0.7348 0.089 Uiso 1 1 calc R . .
H20B H 0.4889 0.2656 0.7990 0.089 Uiso 1 1 calc R . .
H20C H 0.6553 0.2775 0.7862 0.089 Uiso 1 1 calc R . .
C21 C 0.9423(3) 0.7241(2) 0.84276(12) 0.0529(6) Uani 1 1 d . . .
H21 H 0.9336 0.6997 0.8861 0.063 Uiso 1 1 calc R . .
C22 C 0.8703(4) 0.8379(2) 0.83728(17) 0.0816(10) Uani 1 1 d . . .
H22A H 0.8826 0.8654 0.7957 0.122 Uiso 1 1 calc R . .
H22B H 0.9147 0.8876 0.8663 0.122 Uiso 1 1 calc R . .
H22C H 0.7688 0.8317 0.8464 0.122 Uiso 1 1 calc R . .
C23 C 1.1035(3) 0.7372(2) 0.82786(15) 0.0659(8) Uani 1 1 d . . .
H23A H 1.1486 0.6662 0.8264 0.099 Uiso 1 1 calc R . .
H23B H 1.1488 0.7809 0.8596 0.099 Uiso 1 1 calc R . .
H23C H 1.1144 0.7729 0.7882 0.099 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'
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'
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
N1 Zr1 Cl2 104.30(5) . . ?
N1 Zr1 Cl1 104.74(5) . . ?
Cl2 Zr1 Cl1 106.51(2) . . ?
N1 Zr1 C5 101.69(6) . . ?
Cl2 Zr1 C5 94.91(5) . . ?
Cl1 Zr1 C5 140.27(5) . . ?
N1 Zr1 C3 140.84(7) . . ?
Cl2 Zr1 C3 108.12(5) . . ?
Cl1 Zr1 C3 86.60(5) . . ?
C5 Zr1 C3 54.63(6) . . ?
N1 Zr1 C4 134.78(6) . . ?
Cl2 Zr1 C4 84.19(5) . . ?
Cl1 Zr1 C4 115.34(5) . . ?
C5 Zr1 C4 33.14(7) . . ?
C3 Zr1 C4 32.92(6) . . ?
N1 Zr1 C1 88.23(6) . . ?
Cl2 Zr1 C1 127.53(5) . . ?
Cl1 Zr1 C1 119.30(5) . . ?
C5 Zr1 C1 32.86(6) . . ?
C3 Zr1 C1 54.53(6) . . ?
C4 Zr1 C1 54.70(6) . . ?
N1 Zr1 C2 108.76(7) . . ?
Cl2 Zr1 C2 138.41(5) . . ?
Cl1 Zr1 C2 88.87(5) . . ?
C5 Zr1 C2 54.44(6) . . ?
C3 Zr1 C2 32.89(6) . . ?
C4 Zr1 C2 54.57(6) . . ?
C1 Zr1 C2 32.78(6) . . ?
C12 N1 C11 113.03(16) . . ?
C12 N1 Zr1 146.35(13) . . ?
C11 N1 Zr1 100.44(12) . . ?
C5 C1 C2 107.81(16) . . ?
C5 C1 C6 125.22(19) . . ?
C2 C1 C6 126.13(19) . . ?
C5 C1 Zr1 72.67(11) . . ?
C2 C1 Zr1 73.76(10) . . ?
C6 C1 Zr1 127.53(13) . . ?
C1 C2 C3 108.08(16) . . ?
C1 C2 C7 127.26(19) . . ?
C3 C2 C7 124.42(18) . . ?
C1 C2 Zr1 73.47(10) . . ?
C3 C2 Zr1 73.23(10) . . ?
C7 C2 Zr1 123.54(13) . . ?
C4 C3 C2 108.24(17) . . ?
C4 C3 C8 125.9(2) . . ?
C2 C3 C8 125.73(19) . . ?
C4 C3 Zr1 73.66(11) . . ?
C2 C3 Zr1 73.88(10) . . ?
C8 C3 Zr1 121.11(14) . . ?
C3 C4 C5 107.24(18) . . ?
C3 C4 C9 127.0(2) . . ?
C5 C4 C9 125.5(2) . . ?
C3 C4 Zr1 73.43(10) . . ?
C5 C4 Zr1 72.61(12) . . ?
C9 C4 Zr1 124.20(14) . . ?
C1 C5 C4 108.62(18) . . ?
C1 C5 C10 126.18(19) . . ?
C4 C5 C10 125.09(19) . . ?
C1 C5 Zr1 74.46(11) . . ?
C4 C5 Zr1 74.24(11) . . ?
C10 C5 Zr1 120.58(14) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 121.20(18) . . ?
C17 C12 N1 118.84(19) . . ?
C13 C12 N1 119.96(17) . . ?
C14 C13 C12 117.94(19) . . ?
C14 C13 C18 119.03(19) . . ?
C12 C13 C18 122.94(18) . . ?
C15 C14 C13 121.3(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.5(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C12 118.0(2) . . ?
C16 C17 C21 119.2(2) . . ?
C12 C17 C21 122.8(2) . . ?
C13 C18 C19 110.0(2) . . ?
C13 C18 C20 113.3(2) . . ?
C19 C18 C20 109.3(2) . . ?
C13 C18 H18 108.0 . . ?
C19 C18 H18 108.0 . . ?
C20 C18 H18 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 C23 113.5(2) . . ?
C17 C21 C22 111.1(2) . . ?
C23 C21 C22 108.0(2) . . ?
C17 C21 H21 108.0 . . ?
C23 C21 H21 108.0 . . ?
C22 C21 H21 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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
Zr1 N1 2.0141(15) . ?
Zr1 Cl2 2.4141(5) . ?
Zr1 Cl1 2.4147(5) . ?
Zr1 C5 2.4898(19) . ?
Zr1 C3 2.5080(19) . ?
Zr1 C4 2.5109(18) . ?
Zr1 C1 2.5128(18) . ?
Zr1 C2 2.5165(18) . ?
N1 C12 1.441(2) . ?
N1 C11 1.481(3) . ?
C1 C5 1.415(3) . ?
C1 C2 1.419(3) . ?
C1 C6 1.499(3) . ?
C2 C3 1.422(3) . ?
C2 C7 1.493(3) . ?
C3 C4 1.422(3) . ?
C3 C8 1.511(3) . ?
C4 C5 1.426(3) . ?
C4 C9 1.499(3) . ?
C5 C10 1.501(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C17 1.408(3) . ?
C12 C13 1.408(3) . ?
C13 C14 1.397(3) . ?
C13 C18 1.516(3) . ?
C14 C15 1.378(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(3) . ?
C16 H16 0.9300 . ?
C17 C21 1.513(4) . ?
C18 C19 1.534(4) . ?
C18 C20 1.543(3) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C23 1.531(4) . ?
C21 C22 1.542(4) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
