#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:55:02 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178673 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/84/4078411.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_4078411
loop_
_publ_author_name
'Roberts, Courtney C.'
'Barnett, Brandon R.'
'Green, David B.'
'Fritsch, Joseph M.'
_publ_section_title
;
 Synthesis and Structures of Tridentate Ketoiminate Zinc Complexes That
 Act Asl-Lactide Ring-Opening Polymerization Catalysts
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              4133
_journal_paper_doi               10.1021/om200865w
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C21 H33 N3 O Si2 Zn'
_chemical_formula_sum            'C21 H33 N3 O Si2 Zn'
_chemical_formula_weight         465.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.188(2)
_cell_angle_beta                 70.629(2)
_cell_angle_gamma                77.106(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2547(19)
_cell_length_b                   11.502(2)
_cell_length_c                   12.095(3)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      3.96
_cell_volume                     1183.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13608
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.8191
_exptl_absorpt_correction_T_min  0.7528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.453
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         6166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0835
_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)+(0.1720P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2115
_refine_ls_wR_factor_ref         0.2141
_reflns_number_gt                5607
_reflns_number_total             6166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200865w_si_002.cif
_cod_data_source_block           2a
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1183.4(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078411
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
Zn1 Zn -0.08888(3) 0.74206(2) 0.68162(2) 0.01307(15) Uani 1 1 d .
Si1 Si -0.22136(8) 0.80450(6) 0.94230(6) 0.01487(19) Uani 1 1 d .
Si2 Si 0.13132(8) 0.72659(6) 0.83308(6) 0.01442(19) Uani 1 1 d .
O1 O -0.3036(2) 0.81844(17) 0.68635(17) 0.0186(4) Uani 1 1 d .
N1 N 0.0066(3) 0.79865(18) 0.51346(19) 0.0145(4) Uani 1 1 d .
N2 N 0.0366(3) 0.57772(18) 0.60482(19) 0.0139(4) Uani 1 1 d .
N3 N -0.0558(3) 0.75248(19) 0.82894(19) 0.0147(4) Uani 1 1 d .
C1 C -0.3264(3) 0.9137(2) 0.6234(2) 0.0166(5) Uani 1 1 d .
C2 C -0.2201(3) 0.9503(2) 0.5220(3) 0.0201(5) Uani 1 1 d .
H2 H -0.2514 1.0271 0.4903 0.024 Uiso 1 1 calc R
C3 C -0.0694(3) 0.8850(2) 0.4604(2) 0.0170(5) Uani 1 1 d .
C4 C 0.1445(3) 0.7183(2) 0.4554(2) 0.0158(5) Uani 1 1 d .
C5 C 0.1551(3) 0.5990(2) 0.5061(2) 0.0148(5) Uani 1 1 d .
C6 C 0.0430(3) 0.4697(2) 0.6560(2) 0.0153(5) Uani 1 1 d .
C7 C 0.1701(3) 0.3739(2) 0.6088(2) 0.0186(5) Uani 1 1 d .
H7 H 0.1717 0.2967 0.6454 0.022 Uiso 1 1 calc R
C8 C 0.2890(3) 0.3931(2) 0.5117(2) 0.0186(5) Uani 1 1 d .
H8 H 0.3738 0.3293 0.4800 0.022 Uiso 1 1 calc R
C9 C 0.2870(3) 0.5087(2) 0.4571(2) 0.0175(5) Uani 1 1 d .
C10 C 0.4110(3) 0.5375(3) 0.3601(3) 0.0221(6) Uani 1 1 d .
H10 H 0.4991 0.4773 0.3251 0.027 Uiso 1 1 calc R
C11 C 0.4034(3) 0.6529(3) 0.3168(3) 0.0246(6) Uani 1 1 d .
H11 H 0.4888 0.6723 0.2536 0.029 Uiso 1 1 calc R
C12 C 0.2711(3) 0.7434(2) 0.3642(2) 0.0198(5) Uani 1 1 d .
H12 H 0.2694 0.8227 0.3329 0.024 Uiso 1 1 calc R
C13 C -0.0879(3) 0.4540(2) 0.7651(2) 0.0190(5) Uani 1 1 d .
H13A H -0.0890 0.5044 0.8261 0.028 Uiso 1 1 calc R
H13B H -0.0730 0.3702 0.7921 0.028 Uiso 1 1 calc R
H13C H -0.1874 0.4769 0.7487 0.028 Uiso 1 1 calc R
C14 C -0.0078(4) 0.9189(3) 0.3320(3) 0.0247(6) Uani 1 1 d .
H14A H 0.0587 0.9772 0.3218 0.037 Uiso 1 1 calc R
H14B H -0.0956 0.9539 0.3031 0.037 Uiso 1 1 calc R
H14C H 0.0536 0.8476 0.2879 0.037 Uiso 1 1 calc R
C15 C -0.4899(3) 0.9897(3) 0.6654(3) 0.0237(6) Uani 1 1 d .
H15A H -0.5656 0.9449 0.6597 0.036 Uiso 1 1 calc R
H15B H -0.4953 1.0629 0.6165 0.036 Uiso 1 1 calc R
H15C H -0.5146 1.0104 0.7472 0.036 Uiso 1 1 calc R
C16 C 0.1653(4) 0.8313(3) 0.9270(3) 0.0324(8) Uani 1 1 d .
H16A H 0.1088 0.9122 0.9161 0.049 Uiso 1 1 calc R
H16B H 0.2774 0.8306 0.9044 0.049 Uiso 1 1 calc R
H16C H 0.1273 0.8057 1.0095 0.049 Uiso 1 1 calc R
C17 C 0.1982(4) 0.5714(3) 0.8860(3) 0.0265(6) Uani 1 1 d .
H17A H 0.1228 0.5544 0.9615 0.040 Uiso 1 1 calc R
H17B H 0.3009 0.5645 0.8955 0.040 Uiso 1 1 calc R
H17C H 0.2059 0.5140 0.8286 0.040 Uiso 1 1 calc R
C18 C 0.2759(3) 0.7441(2) 0.6836(3) 0.0193(5) Uani 1 1 d .
H18A H 0.2823 0.6795 0.6342 0.029 Uiso 1 1 calc R
H18B H 0.3790 0.7408 0.6911 0.029 Uiso 1 1 calc R
H18C H 0.2417 0.8211 0.6478 0.029 Uiso 1 1 calc R
C19 C -0.2880(3) 0.9699(2) 0.9222(3) 0.0207(5) Uani 1 1 d .
H19A H -0.2010 1.0099 0.9112 0.031 Uiso 1 1 calc R
H19B H -0.3746 1.0004 0.9917 0.031 Uiso 1 1 calc R
H19C H -0.3232 0.9855 0.8531 0.031 Uiso 1 1 calc R
C20 C -0.3838(3) 0.7260(2) 0.9548(3) 0.0207(5) Uani 1 1 d .
H20A H -0.3993 0.7281 0.8783 0.031 Uiso 1 1 calc R
H20B H -0.4805 0.7660 1.0120 0.031 Uiso 1 1 calc R
H20C H -0.3565 0.6428 0.9807 0.031 Uiso 1 1 calc R
C21 C -0.1926(4) 0.7811(3) 1.0912(2) 0.0231(6) Uani 1 1 d .
H21A H -0.1413 0.6982 1.1005 0.035 Uiso 1 1 calc R
H21B H -0.2944 0.7985 1.1525 0.035 Uiso 1 1 calc R
H21C H -0.1271 0.8347 1.0977 0.035 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
N3 Zn1 O1 111.72(8)
N3 Zn1 N1 135.65(10)
O1 Zn1 N1 93.36(8)
N3 Zn1 N2 109.95(8)
O1 Zn1 N2 125.57(8)
N1 Zn1 N2 79.88(9)
N3 Si1 C20 111.88(12)
N3 Si1 C19 110.08(12)
C20 Si1 C19 109.84(13)
N3 Si1 C21 113.72(12)
C20 Si1 C21 104.72(14)
C19 Si1 C21 106.33(13)
N3 Si2 C17 113.06(13)
N3 Si2 C16 114.26(13)
C17 Si2 C16 106.75(17)
N3 Si2 C18 111.84(12)
C17 Si2 C18 105.45(13)
C16 Si2 C18 104.75(15)
C1 O1 Zn1 119.48(17)
C3 N1 C4 124.5(2)
C3 N1 Zn1 122.93(18)
C4 N1 Zn1 111.12(16)
C6 N2 C5 120.0(2)
C6 N2 Zn1 127.71(17)
C5 N2 Zn1 108.75(16)
Si2 N3 Si1 125.58(13)
Si2 N3 Zn1 118.83(12)
Si1 N3 Zn1 115.15(12)
O1 C1 C2 127.0(2)
O1 C1 C15 114.7(2)
C2 C1 C15 118.4(2)
C1 C2 C3 127.0(2)
C1 C2 H2 116.5
C3 C2 H2 116.5
N1 C3 C2 121.1(2)
N1 C3 C14 123.7(2)
C2 C3 C14 115.2(2)
C12 C4 N1 127.6(2)
C12 C4 C5 118.1(2)
N1 C4 C5 114.1(2)
N2 C5 C9 121.6(2)
N2 C5 C4 117.9(2)
C9 C5 C4 120.4(2)
N2 C6 C7 121.1(2)
N2 C6 C13 117.1(2)
C7 C6 C13 121.8(2)
C8 C7 C6 119.8(2)
C8 C7 H7 120.1
C6 C7 H7 120.1
C7 C8 C9 120.1(2)
C7 C8 H8 119.9
C9 C8 H8 119.9
C5 C9 C10 119.3(2)
C5 C9 C8 117.2(2)
C10 C9 C8 123.4(2)
C11 C10 C9 119.7(2)
C11 C10 H10 120.2
C9 C10 H10 120.2
C10 C11 C12 121.4(3)
C10 C11 H11 119.3
C12 C11 H11 119.3
C4 C12 C11 120.9(3)
C4 C12 H12 119.5
C11 C12 H12 119.5
C6 C13 H13A 109.5
C6 C13 H13B 109.5
H13A C13 H13B 109.5
C6 C13 H13C 109.5
H13A C13 H13C 109.5
H13B C13 H13C 109.5
C3 C14 H14A 109.5
C3 C14 H14B 109.5
H14A C14 H14B 109.5
C3 C14 H14C 109.5
H14A C14 H14C 109.5
H14B C14 H14C 109.5
C1 C15 H15A 109.5
C1 C15 H15B 109.5
H15A C15 H15B 109.5
C1 C15 H15C 109.5
H15A C15 H15C 109.5
H15B C15 H15C 109.5
Si2 C16 H16A 109.5
Si2 C16 H16B 109.5
H16A C16 H16B 109.5
Si2 C16 H16C 109.5
H16A C16 H16C 109.5
H16B C16 H16C 109.5
Si2 C17 H17A 109.5
Si2 C17 H17B 109.5
H17A C17 H17B 109.5
Si2 C17 H17C 109.5
H17A C17 H17C 109.5
H17B C17 H17C 109.5
Si2 C18 H18A 109.5
Si2 C18 H18B 109.5
H18A C18 H18B 109.5
Si2 C18 H18C 109.5
H18A C18 H18C 109.5
H18B C18 H18C 109.5
Si1 C19 H19A 109.5
Si1 C19 H19B 109.5
H19A C19 H19B 109.5
Si1 C19 H19C 109.5
H19A C19 H19C 109.5
H19B C19 H19C 109.5
Si1 C20 H20A 109.5
Si1 C20 H20B 109.5
H20A C20 H20B 109.5
Si1 C20 H20C 109.5
H20A C20 H20C 109.5
H20B C20 H20C 109.5
Si1 C21 H21A 109.5
Si1 C21 H21B 109.5
H21A C21 H21B 109.5
Si1 C21 H21C 109.5
H21A C21 H21C 109.5
H21B C21 H21C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Zn1 N3 1.925(2)
Zn1 O1 1.9694(19)
Zn1 N1 2.034(2)
Zn1 N2 2.108(2)
Si1 N3 1.717(2)
Si1 C20 1.878(3)
Si1 C19 1.882(3)
Si1 C21 1.890(3)
Si2 N3 1.708(2)
Si2 C17 1.876(3)
Si2 C16 1.877(3)
Si2 C18 1.882(3)
O1 C1 1.288(3)
N1 C3 1.323(3)
N1 C4 1.409(3)
N2 C6 1.329(3)
N2 C5 1.371(3)
C1 C2 1.389(4)
C1 C15 1.517(4)
C2 C3 1.421(4)
C2 H2 0.9500
C3 C14 1.509(4)
C4 C12 1.380(4)
C4 C5 1.441(3)
C5 C9 1.413(3)
C6 C7 1.424(3)
C6 C13 1.493(4)
C7 C8 1.356(4)
C7 H7 0.9500
C8 C9 1.423(4)
C8 H8 0.9500
C9 C10 1.415(4)
C10 C11 1.372(4)
C10 H10 0.9500
C11 C12 1.414(4)
C11 H11 0.9500
C12 H12 0.9500
C13 H13A 0.9800
C13 H13B 0.9800
C13 H13C 0.9800
C14 H14A 0.9800
C14 H14B 0.9800
C14 H14C 0.9800
C15 H15A 0.9800
C15 H15B 0.9800
C15 H15C 0.9800
C16 H16A 0.9800
C16 H16B 0.9800
C16 H16C 0.9800
C17 H17A 0.9800
C17 H17B 0.9800
C17 H17C 0.9800
C18 H18A 0.9800
C18 H18B 0.9800
C18 H18C 0.9800
C19 H19A 0.9800
C19 H19B 0.9800
C19 H19C 0.9800
C20 H20A 0.9800
C20 H20B 0.9800
C20 H20C 0.9800
C21 H21A 0.9800
C21 H21B 0.9800
C21 H21C 0.9800
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
N3 Zn1 O1 C1 113.0(2)
N1 Zn1 O1 C1 -29.64(19)
N2 Zn1 O1 C1 -109.60(19)
N3 Zn1 N1 C3 -110.0(2)
O1 Zn1 N1 C3 16.2(2)
N2 Zn1 N1 C3 141.8(2)
N3 Zn1 N1 C4 83.3(2)
O1 Zn1 N1 C4 -150.53(17)
N2 Zn1 N1 C4 -24.98(17)
N3 Zn1 N2 C6 46.7(2)
O1 Zn1 N2 C6 -91.3(2)
N1 Zn1 N2 C6 -178.2(2)
N3 Zn1 N2 C5 -111.75(17)
O1 Zn1 N2 C5 110.20(17)
N1 Zn1 N2 C5 23.32(17)
C17 Si2 N3 Si1 89.17(19)
C16 Si2 N3 Si1 -33.2(2)
C18 Si2 N3 Si1 -151.99(15)
C17 Si2 N3 Zn1 -98.79(17)
C16 Si2 N3 Zn1 138.84(17)
C18 Si2 N3 Zn1 20.05(17)
C20 Si1 N3 Si2 -139.08(16)
C19 Si1 N3 Si2 98.50(18)
C21 Si1 N3 Si2 -20.7(2)
C20 Si1 N3 Zn1 48.62(17)
C19 Si1 N3 Zn1 -73.81(16)
C21 Si1 N3 Zn1 167.01(13)
O1 Zn1 N3 Si2 -163.63(12)
N1 Zn1 N3 Si2 -43.77(19)
N2 Zn1 N3 Si2 52.20(15)
O1 Zn1 N3 Si1 9.22(15)
N1 Zn1 N3 Si1 129.08(13)
N2 Zn1 N3 Si1 -134.95(12)
Zn1 O1 C1 C2 24.0(4)
Zn1 O1 C1 C15 -158.07(18)
O1 C1 C2 C3 6.4(5)
C15 C1 C2 C3 -171.5(3)
C4 N1 C3 C2 170.0(2)
Zn1 N1 C3 C2 5.0(4)
C4 N1 C3 C14 -7.9(4)
Zn1 N1 C3 C14 -172.9(2)
C1 C2 C3 N1 -22.6(4)
C1 C2 C3 C14 155.5(3)
C3 N1 C4 C12 41.5(4)
Zn1 N1 C4 C12 -152.0(2)
C3 N1 C4 C5 -143.9(3)
Zn1 N1 C4 C5 22.6(3)
C6 N2 C5 C9 -0.9(4)
Zn1 N2 C5 C9 159.5(2)
C6 N2 C5 C4 -178.6(2)
Zn1 N2 C5 C4 -18.2(3)
C12 C4 C5 N2 172.9(2)
N1 C4 C5 N2 -2.3(3)
C12 C4 C5 C9 -4.9(4)
N1 C4 C5 C9 180.0(2)
C5 N2 C6 C7 -1.2(4)
Zn1 N2 C6 C7 -157.55(19)
C5 N2 C6 C13 178.3(2)
Zn1 N2 C6 C13 22.0(3)
N2 C6 C7 C8 1.6(4)
C13 C6 C7 C8 -177.9(3)
C6 C7 C8 C9 0.2(4)
N2 C5 C9 C10 -175.6(2)
C4 C5 C9 C10 2.1(4)
N2 C5 C9 C8 2.5(4)
C4 C5 C9 C8 -179.8(2)
C7 C8 C9 C5 -2.1(4)
C7 C8 C9 C10 175.9(3)
C5 C9 C10 C11 1.6(4)
C8 C9 C10 C11 -176.4(3)
C9 C10 C11 C12 -2.4(5)
N1 C4 C12 C11 178.5(3)
C5 C4 C12 C11 4.1(4)
C10 C11 C12 C4 -0.5(5)
