#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:44:48 +0100 (vie 25 de mar de 2016) $
#$Revision: 179762 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/58/7005800.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_7005800
loop_
_publ_author_name
'Chen, Chi-Tien'
'Chan, Chi-Yu'
'Huang, Chi-An'
'Chen, Ming-Tsz'
'Peng, Kuo-Fu'
_publ_section_title
;
 Zinc anilido-oxazolinate complexes as initiators for ring opening
 polymerization.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4073
_journal_page_last               4078
_journal_paper_doi               10.1039/b705398c
_journal_year                    2007
_chemical_formula_sum            'C50 H52 N4 O6 Zn2'
_chemical_formula_weight         935.70
_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                95.3860(10)
_cell_angle_beta                 97.2860(10)
_cell_angle_gamma                115.6410(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2184(6)
_cell_length_b                   10.6669(6)
_cell_length_c                   11.5997(7)
_cell_measurement_reflns_used    4552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9765
_cell_measurement_theta_min      2.2505
_cell_volume                     1114.89(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6353
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parpllelpiped
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0336
_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)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                3866
_reflns_number_total             4319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705398c.txt
_cod_data_source_block           compound_7
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005800
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.02692(2) -0.07458(2) 0.095891(18) 0.03969(11) Uani 1 1 d . . .
O1 O -0.12986(18) -0.47919(16) 0.16791(15) 0.0562(4) Uani 1 1 d . . .
O2 O 0.1266(2) 0.1690(2) 0.36266(19) 0.0803(6) Uani 1 1 d . . .
O3 O -0.09710(16) 0.01699(16) 0.05040(13) 0.0468(3) Uani 1 1 d . . .
N1 N -0.07208(19) -0.28126(17) 0.09298(15) 0.0428(4) Uani 1 1 d . . .
N2 N 0.17071(19) -0.03268(18) 0.23881(15) 0.0439(4) Uani 1 1 d . . .
C1 C 0.1707(2) -0.1270(2) 0.31070(17) 0.0404(4) Uani 1 1 d . . .
C2 C 0.2757(3) -0.0821(3) 0.41836(19) 0.0505(5) Uani 1 1 d . . .
H2A H 0.3413 0.0131 0.4403 0.061 Uiso 1 1 calc R . .
C3 C 0.2830(3) -0.1747(3) 0.4904(2) 0.0589(6) Uani 1 1 d . . .
H3A H 0.3533 -0.1410 0.5595 0.071 Uiso 1 1 calc R . .
C4 C 0.1876(3) -0.3175(3) 0.4618(2) 0.0598(6) Uani 1 1 d . . .
H4A H 0.1948 -0.3798 0.5103 0.072 Uiso 1 1 calc R . .
C5 C 0.0827(3) -0.3655(2) 0.3614(2) 0.0515(5) Uani 1 1 d . . .
H5A H 0.0172 -0.4610 0.3429 0.062 Uiso 1 1 calc R . .
C6 C 0.0709(2) -0.2730(2) 0.28415(17) 0.0399(4) Uani 1 1 d . . .
C7 C 0.2859(2) 0.1080(2) 0.27151(19) 0.0479(5) Uani 1 1 d . . .
C8 C 0.2622(3) 0.2126(3) 0.3322(2) 0.0612(6) Uani 1 1 d . . .
C9 C 0.3753(4) 0.3503(3) 0.3608(3) 0.0770(8) Uani 1 1 d . . .
H9A H 0.3588 0.4196 0.4019 0.092 Uiso 1 1 calc R . .
C10 C 0.5076(4) 0.3849(3) 0.3303(3) 0.0818(9) Uani 1 1 d . . .
H10A H 0.5814 0.4774 0.3502 0.098 Uiso 1 1 calc R . .
C11 C 0.5345(3) 0.2829(4) 0.2690(3) 0.0779(9) Uani 1 1 d . . .
H11A H 0.6258 0.3061 0.2475 0.094 Uiso 1 1 calc R . .
C12 C 0.4228(2) 0.1459(3) 0.2406(2) 0.0539(5) Uani 1 1 d . . .
H12A H 0.4404 0.0772 0.1994 0.065 Uiso 1 1 calc R . .
C13 C 0.0936(5) 0.2714(5) 0.4221(4) 0.1159(14) Uani 1 1 d . . .
H13A H -0.0049 0.2263 0.4380 0.174 Uiso 1 1 calc R . .
H13B H 0.1007 0.3413 0.3736 0.174 Uiso 1 1 calc R . .
H13C H 0.1626 0.3157 0.4951 0.174 Uiso 1 1 calc R . .
C14 C -0.0432(2) -0.3387(2) 0.17897(18) 0.0411(4) Uani 1 1 d . . .
C15 C -0.2305(4) -0.5238(3) 0.0582(3) 0.0835(10) Uani 1 1 d . . .
H15A H -0.3317 -0.5639 0.0707 0.100 Uiso 1 1 calc R . .
H15B H -0.2177 -0.5941 0.0080 0.100 Uiso 1 1 calc R . .
C16 C -0.1940(2) -0.3909(2) 0.00186(19) 0.0471(5) Uani 1 1 d . . .
C17 C -0.1369(3) -0.4008(3) -0.1119(2) 0.0765(8) Uani 1 1 d . . .
H17A H -0.1153 -0.3160 -0.1445 0.115 Uiso 1 1 calc R . .
H17B H -0.2108 -0.4802 -0.1673 0.115 Uiso 1 1 calc R . .
H17C H -0.0487 -0.4124 -0.0957 0.115 Uiso 1 1 calc R . .
C18 C -0.3217(3) -0.3554(3) -0.0190(3) 0.0679(7) Uani 1 1 d . . .
H18A H -0.2926 -0.2717 -0.0542 0.102 Uiso 1 1 calc R . .
H18B H -0.3500 -0.3397 0.0547 0.102 Uiso 1 1 calc R . .
H18C H -0.4037 -0.4322 -0.0710 0.102 Uiso 1 1 calc R . .
C19 C -0.1904(4) 0.0565(3) 0.1047(3) 0.0823(10) Uani 1 1 d . . .
H19A H -0.2515 0.0759 0.0449 0.099 Uiso 1 1 calc R . .
H19B H -0.1304 0.1436 0.1595 0.099 Uiso 1 1 calc R . .
C20 C -0.2892(3) -0.0494(2) 0.1697(2) 0.0526(5) Uani 1 1 d . . .
C21 C -0.2296(4) -0.0861(3) 0.2675(2) 0.0707(7) Uani 1 1 d . . .
H21A H -0.1276 -0.0476 0.2904 0.085 Uiso 1 1 calc R . .
C22 C -0.3191(7) -0.1776(5) 0.3299(3) 0.1076(14) Uani 1 1 d . . .
H22A H -0.2772 -0.2016 0.3948 0.129 Uiso 1 1 calc R . .
C23 C -0.4672(7) -0.2345(5) 0.2999(5) 0.1202(18) Uani 1 1 d . . .
H23A H -0.5266 -0.2959 0.3446 0.144 Uiso 1 1 calc R . .
C24 C -0.5292(4) -0.2021(4) 0.2050(5) 0.1133(17) Uani 1 1 d . . .
H24A H -0.6315 -0.2413 0.1843 0.136 Uiso 1 1 calc R . .
C25 C -0.4412(3) -0.1107(4) 0.1378(3) 0.0763(8) Uani 1 1 d . . .
H25B H -0.4847 -0.0908 0.0712 0.092 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
N2 Zn O3 129.86(7) . . ?
N2 Zn O3 119.21(7) . 2 ?
O3 Zn O3 81.34(6) . 2 ?
N2 Zn N1 95.46(7) . . ?
O3 Zn N1 117.85(7) . . ?
O3 Zn N1 114.67(7) 2 . ?
N2 Zn Zn 138.06(5) . 2 ?
O3 Zn Zn 40.86(4) . 2 ?
O3 Zn Zn 40.49(4) 2 2 ?
N1 Zn Zn 125.66(5) . 2 ?
C14 O1 C15 107.90(17) . . ?
C8 O2 C13 118.4(3) . . ?
C19 O3 Zn 134.92(16) . . ?
C19 O3 Zn 125.70(15) . 2 ?
Zn O3 Zn 98.66(6) . 2 ?
C14 N1 C16 109.55(17) . . ?
C14 N1 Zn 122.38(14) . . ?
C16 N1 Zn 127.91(13) . . ?
C1 N2 C7 117.11(17) . . ?
C1 N2 Zn 125.40(14) . . ?
C7 N2 Zn 117.49(13) . . ?
N2 C1 C6 123.38(18) . . ?
N2 C1 C2 120.59(19) . . ?
C6 C1 C2 116.02(18) . . ?
C3 C2 C1 122.3(2) . . ?
C3 C2 H2A 118.9 . . ?
C1 C2 H2A 118.9 . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
C4 C5 C6 121.7(2) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C1 C6 C5 119.84(19) . . ?
C1 C6 C14 124.21(17) . . ?
C5 C6 C14 115.92(19) . . ?
C12 C7 C8 117.9(2) . . ?
C12 C7 N2 121.3(2) . . ?
C8 C7 N2 120.7(2) . . ?
O2 C8 C7 115.5(2) . . ?
O2 C8 C9 124.7(3) . . ?
C7 C8 C9 119.8(3) . . ?
C10 C9 C8 121.4(3) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C12 C11 C10 118.8(3) . . ?
C12 C11 H11A 120.6 . . ?
C10 C11 H11A 120.6 . . ?
C7 C12 C11 121.9(3) . . ?
C7 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 O1 114.97(18) . . ?
N1 C14 C6 128.47(18) . . ?
O1 C14 C6 116.55(17) . . ?
O1 C15 C16 105.82(19) . . ?
O1 C15 H15A 110.6 . . ?
C16 C15 H15A 110.6 . . ?
O1 C15 H15B 110.6 . . ?
C16 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
N1 C16 C18 110.37(19) . . ?
N1 C16 C17 109.21(18) . . ?
C18 C16 C17 110.2(2) . . ?
N1 C16 C15 101.73(18) . . ?
C18 C16 C15 113.1(2) . . ?
C17 C16 C15 111.9(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 C20 115.3(2) . . ?
O3 C19 H19A 108.5 . . ?
C20 C19 H19A 108.5 . . ?
O3 C19 H19B 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C25 C20 C21 117.8(3) . . ?
C25 C20 C19 121.9(3) . . ?
C21 C20 C19 120.3(3) . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C23 C22 C21 121.4(4) . . ?
C23 C22 H22A 119.3 . . ?
C21 C22 H22A 119.3 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C20 C25 C24 120.1(4) . . ?
C20 C25 H25B 120.0 . . ?
C24 C25 H25B 120.0 . . ?
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
Zn N2 1.9447(17) . ?
Zn O3 1.9588(14) . ?
Zn O3 1.9734(14) 2 ?
Zn N1 1.9829(17) . ?
Zn Zn 2.9824(4) 2 ?
O1 C14 1.354(2) . ?
O1 C15 1.426(3) . ?
O2 C8 1.362(3) . ?
O2 C13 1.421(4) . ?
O3 C19 1.391(3) . ?
O3 Zn 1.9734(14) 2 ?
N1 C14 1.286(3) . ?
N1 C16 1.487(3) . ?
N2 C1 1.366(3) . ?
N2 C7 1.426(3) . ?
C1 C6 1.419(3) . ?
C1 C2 1.429(3) . ?
C2 C3 1.371(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.386(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.366(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.425(3) . ?
C5 H5A 0.9300 . ?
C6 C14 1.453(3) . ?
C7 C12 1.384(3) . ?
C7 C8 1.389(3) . ?
C8 C9 1.395(4) . ?
C9 C10 1.343(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.388(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.385(4) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 C16 1.534(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C18 1.506(3) . ?
C16 C17 1.521(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.494(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C25 1.381(4) . ?
C20 C21 1.387(4) . ?
C21 C22 1.357(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.346(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.348(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.388(5) . ?
C24 H24A 0.9300 . ?
C25 H25B 0.9300 . ?
