#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:58:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179272 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/92/4319278.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_4319278
loop_
_publ_author_name
'Donald J. Darensbourg'
'Patrick Rainey'
'Jason Yarbrough'
_publ_section_title
;
 Bis-Salicylaldiminato Complexes of Zinc. Examination of the Catalyzed
 Epoxide/CO2 Copolymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              986
_journal_page_last               993
_journal_paper_doi               10.1021/ic0006403
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C40 H50 N2 O2 Zn'
_chemical_formula_weight         656.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.494(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3771(13)
_cell_length_b                   17.444(2)
_cell_length_c                   19.524(2)
_cell_measurement_temperature    110(2)
_cell_volume                     3504.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15524
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.737
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_refine_diff_density_max         2.070
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0611
_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)+(0.1015P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                3807
_reflns_number_total             5057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0006403_2.cif
_cod_data_source_block           ddm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4319278
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.65890(4) 0.28924(2) 0.78886(2) 0.0267(2) Uani 1 1 d . . .
O1 O 0.7461(2) 0.31162(14) 0.71003(13) 0.0314(6) Uani 1 1 d . . .
O3 O 0.7390(2) 0.34099(14) 0.87061(13) 0.0316(6) Uani 1 1 d . . .
N1 N 0.4866(3) 0.33054(16) 0.74878(14) 0.0247(7) Uani 1 1 d . . .
N2 N 0.7046(3) 0.18319(17) 0.82231(15) 0.0287(7) Uani 1 1 d . . .
C1 C 0.8315(4) 0.3115(2) 0.91499(19) 0.0278(9) Uani 1 1 d . . .
C2 C 0.8670(4) 0.2325(2) 0.91467(19) 0.0278(9) Uani 1 1 d . . .
C3 C 0.8010(4) 0.1750(2) 0.87164(18) 0.0286(9) Uani 1 1 d . . .
H3 H 0.8306 0.1251 0.8798 0.034 Uiso 1 1 calc R . .
C4 C 0.9727(4) 0.2069(2) 0.96200(19) 0.0299(9) Uani 1 1 d . . .
H4 H 0.9971 0.1556 0.9613 0.036 Uiso 1 1 calc R . .
C5 C 0.6545(3) 0.1144(2) 0.78883(16) 0.0209(8) Uani 1 1 d . . .
C6 C 0.7071(4) 0.36272(19) 0.66274(18) 0.0258(9) Uani 1 1 d . . .
C7 C 0.5818(3) 0.3970(2) 0.65634(18) 0.0260(9) Uani 1 1 d . . .
C8 C 0.7925(4) 0.3839(2) 0.61460(19) 0.0290(9) Uani 1 1 d . . .
C9 C 0.7547(4) 0.4381(2) 0.56529(19) 0.0304(9) Uani 1 1 d . . .
H9 H 0.8121 0.4519 0.5346 0.037 Uiso 1 1 calc R . .
C10 C 0.6340(4) 0.4733(2) 0.55958(19) 0.0280(9) Uani 1 1 d . . .
H10 H 0.6117 0.5107 0.5261 0.034 Uiso 1 1 calc R . .
C11 C 0.9226(4) 0.3457(2) 0.6204(2) 0.0353(10) Uani 1 1 d . . .
H11A H 0.9119 0.2934 0.6052 0.053 Uiso 1 1 calc R . .
H11B H 0.9623 0.3468 0.6676 0.053 Uiso 1 1 calc R . .
H11C H 0.9769 0.3723 0.5920 0.053 Uiso 1 1 calc R . .
C12 C 0.4815(4) 0.37664(19) 0.69614(18) 0.0264(9) Uani 1 1 d . . .
H12 H 0.4012 0.3995 0.6826 0.032 Uiso 1 1 calc R . .
C13 C 0.3611(3) 0.3093(2) 0.76877(19) 0.0257(9) Uani 1 1 d . . .
C14 C 0.2765(4) 0.2665(2) 0.72228(18) 0.0275(9) Uani 1 1 d . . .
C15 C 0.1540(4) 0.2504(2) 0.7409(2) 0.0319(9) Uani 1 1 d . . .
H15 H 0.0948 0.2225 0.7108 0.038 Uiso 1 1 calc R . .
C16 C 0.1189(4) 0.2750(2) 0.8030(2) 0.0375(10) Uani 1 1 d . . .
H16 H 0.0359 0.2651 0.8139 0.045 Uiso 1 1 calc R . .
C17 C 0.3290(4) 0.3331(2) 0.83358(19) 0.0289(9) Uani 1 1 d . . .
C18 C 0.4211(4) 0.3792(2) 0.8839(2) 0.0357(10) Uani 1 1 d . . .
H18 H 0.4995 0.3889 0.8622 0.043 Uiso 1 1 calc R . .
C19 C 0.3120(4) 0.2350(2) 0.65414(19) 0.0294(9) Uani 1 1 d . . .
H19 H 0.4046 0.2449 0.6529 0.035 Uiso 1 1 calc R . .
C20 C 0.2357(4) 0.2745(2) 0.5915(2) 0.0387(10) Uani 1 1 d . . .
H20A H 0.1445 0.2650 0.5913 0.058 Uiso 1 1 calc R . .
H20B H 0.2630 0.2544 0.5499 0.058 Uiso 1 1 calc R . .
H20C H 0.2518 0.3286 0.5940 0.058 Uiso 1 1 calc R . .
C21 C 0.8984(4) 0.3600(2) 0.96607(18) 0.0281(9) Uani 1 1 d . . .
C22 C 0.8540(4) 0.4416(2) 0.9704(2) 0.0362(10) Uani 1 1 d . . .
H22A H 0.8913 0.4633 1.0137 0.054 Uiso 1 1 calc R . .
H22B H 0.7609 0.4429 0.9673 0.054 Uiso 1 1 calc R . .
H22C H 0.8814 0.4706 0.9331 0.054 Uiso 1 1 calc R . .
C23 C 1.0011(4) 0.3313(2) 1.01078(19) 0.0329(10) Uani 1 1 d . . .
H23 H 1.0458 0.3640 1.0433 0.040 Uiso 1 1 calc R . .
C24 C 1.0400(4) 0.2550(2) 1.0087(2) 0.0339(10) Uani 1 1 d . . .
H24 H 1.1107 0.2371 1.0387 0.041 Uiso 1 1 calc R . .
C25 C 0.8434(4) 0.1139(2) 0.71636(17) 0.0278(9) Uani 1 1 d . . .
H25 H 0.8550 0.1651 0.7369 0.033 Uiso 1 1 calc R . .
C26 C 0.8288(5) 0.1227(3) 0.6377(2) 0.0460(11) Uani 1 1 d . . .
H26A H 0.8176 0.0731 0.6165 0.069 Uiso 1 1 calc R . .
H26B H 0.9053 0.1466 0.6247 0.069 Uiso 1 1 calc R . .
H26C H 0.7543 0.1540 0.6227 0.069 Uiso 1 1 calc R . .
C27 C 0.7233(4) 0.0786(2) 0.7397(2) 0.0307(9) Uani 1 1 d . . .
C28 C 0.6767(4) 0.0084(2) 0.71227(19) 0.0344(10) Uani 1 1 d . . .
H28 H 0.7226 -0.0174 0.6815 0.041 Uiso 1 1 calc R . .
C29 C 0.5632(4) -0.0234(2) 0.7300(2) 0.0385(10) Uani 1 1 d . . .
H29 H 0.5329 -0.0697 0.7105 0.046 Uiso 1 1 calc R . .
C30 C 0.4954(4) 0.0130(2) 0.7763(2) 0.0378(10) Uani 1 1 d . . .
H30 H 0.4189 -0.0087 0.7872 0.045 Uiso 1 1 calc R . .
C31 C 0.5393(4) 0.0825(2) 0.8075(2) 0.0331(10) Uani 1 1 d . . .
C32 C 0.4665(4) 0.1217(2) 0.8604(2) 0.0366(10) Uani 1 1 d . . .
H32 H 0.4726 0.1771 0.8530 0.044 Uiso 1 1 calc R . .
C33 C 0.5280(4) 0.1055(2) 0.9345(2) 0.0453(11) Uani 1 1 d . . .
H33A H 0.5222 0.0517 0.9439 0.068 Uiso 1 1 calc R . .
H33B H 0.4827 0.1339 0.9660 0.068 Uiso 1 1 calc R . .
H33C H 0.6176 0.1207 0.9400 0.068 Uiso 1 1 calc R . .
C34 C 0.3221(4) 0.1016(3) 0.8538(2) 0.0503(12) Uani 1 1 d . . .
H34A H 0.3123 0.0492 0.8672 0.076 Uiso 1 1 calc R . .
H34B H 0.2835 0.1085 0.8068 0.076 Uiso 1 1 calc R . .
H34C H 0.2798 0.1345 0.8834 0.076 Uiso 1 1 calc R . .
C35 C 0.3636(5) 0.4571(3) 0.8993(3) 0.0575(13) Uani 1 1 d . . .
H35A H 0.2910 0.4497 0.9245 0.086 Uiso 1 1 calc R . .
H35B H 0.3352 0.4831 0.8567 0.086 Uiso 1 1 calc R . .
H35C H 0.4286 0.4873 0.9265 0.086 Uiso 1 1 calc R . .
C36 C 0.2905(4) 0.1481(2) 0.6485(2) 0.0422(11) Uani 1 1 d . . .
H36A H 0.3359 0.1234 0.6885 0.063 Uiso 1 1 calc R . .
H36B H 0.3227 0.1293 0.6078 0.063 Uiso 1 1 calc R . .
H36C H 0.1993 0.1372 0.6457 0.063 Uiso 1 1 calc R . .
C37 C 0.2073(4) 0.3145(2) 0.8491(2) 0.0367(10) Uani 1 1 d . . .
H37 H 0.1839 0.3288 0.8917 0.044 Uiso 1 1 calc R . .
C38 C 0.5480(4) 0.4525(2) 0.60378(18) 0.0277(9) Uani 1 1 d . . .
H38 H 0.4661 0.4750 0.5993 0.033 Uiso 1 1 calc R . .
C39 C 0.4631(5) 0.3347(3) 0.9513(2) 0.0563(13) Uani 1 1 d . . .
H39A H 0.3879 0.3228 0.9732 0.084 Uiso 1 1 calc R . .
H39B H 0.5219 0.3656 0.9818 0.084 Uiso 1 1 calc R . .
H39C H 0.5056 0.2881 0.9409 0.084 Uiso 1 1 calc R . .
C40 C 0.9644(4) 0.0667(2) 0.7411(2) 0.0427(11) Uani 1 1 d . . .
H40A H 0.9758 0.0640 0.7906 0.064 Uiso 1 1 calc R . .
H40B H 1.0391 0.0906 0.7259 0.064 Uiso 1 1 calc R . .
H40C H 0.9544 0.0159 0.7222 0.064 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 111.76(11) . . ?
O1 Zn1 N1 95.98(11) . . ?
O3 Zn1 N1 115.12(11) . . ?
O1 Zn1 N2 109.44(12) . . ?
O3 Zn1 N2 96.01(11) . . ?
N1 Zn1 N2 128.77(12) . . ?
C6 O1 Zn1 124.6(2) . . ?
C1 O3 Zn1 124.3(2) . . ?
C12 N1 C13 115.1(3) . . ?
C12 N1 Zn1 118.4(3) . . ?
C13 N1 Zn1 126.3(2) . . ?
C3 N2 C5 116.4(3) . . ?
C3 N2 Zn1 118.0(3) . . ?
C5 N2 Zn1 124.8(2) . . ?
O3 C1 C21 118.7(3) . . ?
O3 C1 C2 122.9(3) . . ?
C21 C1 C2 118.4(3) . . ?
C4 C2 C3 115.9(3) . . ?
C4 C2 C1 118.8(3) . . ?
C3 C2 C1 125.3(3) . . ?
N2 C3 C2 128.5(4) . . ?
C24 C4 C2 122.0(3) . . ?
C31 C5 C27 121.5(3) . . ?
C31 C5 N2 118.8(3) . . ?
C27 C5 N2 119.6(3) . . ?
O1 C6 C7 123.0(3) . . ?
O1 C6 C8 118.7(3) . . ?
C7 C6 C8 118.3(3) . . ?
C38 C7 C6 119.2(3) . . ?
C38 C7 C12 115.8(3) . . ?
C6 C7 C12 124.9(3) . . ?
C9 C8 C6 119.8(4) . . ?
C9 C8 C11 122.2(4) . . ?
C6 C8 C11 117.9(3) . . ?
C8 C9 C10 122.4(4) . . ?
C38 C10 C9 119.2(3) . . ?
N1 C12 C7 128.9(3) . . ?
C14 C13 C17 122.5(3) . . ?
C14 C13 N1 118.1(3) . . ?
C17 C13 N1 119.3(3) . . ?
C13 C14 C15 117.2(3) . . ?
C13 C14 C19 123.8(3) . . ?
C15 C14 C19 119.1(3) . . ?
C16 C15 C14 121.3(4) . . ?
C15 C16 C37 119.9(4) . . ?
C37 C17 C13 117.3(4) . . ?
C37 C17 C18 120.2(4) . . ?
C13 C17 C18 122.4(3) . . ?
C17 C18 C35 111.8(3) . . ?
C17 C18 C39 111.8(3) . . ?
C35 C18 C39 110.7(4) . . ?
C14 C19 C20 112.1(3) . . ?
C14 C19 C36 111.6(3) . . ?
C20 C19 C36 109.4(3) . . ?
C23 C21 C1 119.7(3) . . ?
C23 C21 C22 121.6(3) . . ?
C1 C21 C22 118.6(3) . . ?
C21 C23 C24 122.0(4) . . ?
C4 C24 C23 118.8(3) . . ?
C27 C25 C40 111.2(3) . . ?
C27 C25 C26 111.5(3) . . ?
C40 C25 C26 109.9(3) . . ?
C28 C27 C5 117.8(4) . . ?
C28 C27 C25 119.9(4) . . ?
C5 C27 C25 122.3(3) . . ?
C29 C28 C27 121.2(4) . . ?
C30 C29 C28 120.3(4) . . ?
C29 C30 C31 121.4(4) . . ?
C30 C31 C5 117.7(4) . . ?
C30 C31 C32 121.4(4) . . ?
C5 C31 C32 120.9(3) . . ?
C31 C32 C34 114.2(4) . . ?
C31 C32 C33 112.2(3) . . ?
C34 C32 C33 108.7(3) . . ?
C17 C37 C16 121.7(4) . . ?
C10 C38 C7 121.1(4) . . ?
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
Zn1 O1 1.925(3) . ?
Zn1 O3 1.925(2) . ?
Zn1 N1 1.990(3) . ?
Zn1 N2 1.998(3) . ?
O1 C6 1.309(4) . ?
O3 C1 1.311(4) . ?
N1 C12 1.301(4) . ?
N1 C13 1.455(5) . ?
N2 C3 1.303(5) . ?
N2 C5 1.432(4) . ?
C1 C21 1.418(5) . ?
C1 C2 1.427(5) . ?
C2 C4 1.411(5) . ?
C2 C3 1.425(5) . ?
C4 C24 1.363(5) . ?
C5 C31 1.408(5) . ?
C5 C27 1.413(5) . ?
C6 C7 1.421(5) . ?
C6 C8 1.422(5) . ?
C7 C38 1.421(5) . ?
C7 C12 1.423(5) . ?
C8 C9 1.371(5) . ?
C8 C11 1.496(5) . ?
C9 C10 1.386(5) . ?
C10 C38 1.369(5) . ?
C13 C14 1.395(5) . ?
C13 C17 1.412(5) . ?
C14 C15 1.395(5) . ?
C14 C19 1.528(5) . ?
C15 C16 1.380(5) . ?
C16 C37 1.381(6) . ?
C17 C37 1.376(5) . ?
C17 C18 1.511(5) . ?
C18 C35 1.529(6) . ?
C18 C39 1.540(5) . ?
C19 C20 1.531(5) . ?
C19 C36 1.534(5) . ?
C21 C23 1.381(5) . ?
C21 C22 1.502(5) . ?
C23 C24 1.393(6) . ?
C25 C27 1.513(5) . ?
C25 C40 1.526(5) . ?
C25 C26 1.531(5) . ?
C27 C28 1.398(5) . ?
C28 C29 1.386(6) . ?
C29 C30 1.371(6) . ?
C30 C31 1.406(5) . ?
C31 C32 1.518(6) . ?
C32 C34 1.528(6) . ?
C32 C33 1.529(6) . ?
