#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:03:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179877 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/73/7017308.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_7017308
loop_
_publ_author_name
'Chen, Ming-Tsz'
'Chen, Chi-Tien'
_publ_section_title
;
 Structural and catalytic studies of zinc complexes containing
 amido-oxazolinate ligands.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12886
_journal_page_last               12894
_journal_paper_doi               10.1039/c1dt10974j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C42 H52 N4 O6 Zn2'
_chemical_formula_weight         839.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.536(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8346(9)
_cell_length_b                   19.8535(17)
_cell_length_c                   9.8078(8)
_cell_measurement_reflns_used    5643
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.9835
_cell_measurement_theta_min      2.724
_cell_volume                     2051.1(3)
_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      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11474
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  0.8382
_exptl_absorpt_correction_T_min  0.7925
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpied
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0340
_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)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                3204
_reflns_number_total             4036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10974j.txt
_cod_data_source_block           compound7
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/C
_cod_database_code               7017308
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn Zn 0.55668(2) 0.049761(13) 0.11192(2) 0.04374(12) Uani 1 1 d .
O1 O 0.20966(17) 0.03046(10) 0.3488(2) 0.0660(5) Uani 1 1 d .
O2 O 0.88679(15) 0.15019(9) 0.29219(18) 0.0580(4) Uani 1 1 d .
O3 O 0.53199(16) -0.04845(7) 0.08705(16) 0.0482(4) Uani 1 1 d .
N1 N 0.49131(17) 0.09990(10) 0.24947(18) 0.0486(4) Uani 1 1 d .
N2 N 0.72945(17) 0.08971(9) 0.16112(19) 0.0450(4) Uani 1 1 d .
C1 C 0.6905(2) 0.15573(11) 0.3611(2) 0.0463(5) Uani 1 1 d .
C2 C 0.5601(2) 0.14035(11) 0.3510(2) 0.0461(5) Uani 1 1 d .
C3 C 0.5056(3) 0.17015(12) 0.4567(3) 0.0597(6) Uani 1 1 d .
H3A H 0.4201 0.1629 0.4532 0.072 Uiso 1 1 calc R
C4 C 0.5756(3) 0.20908(14) 0.5627(3) 0.0716(8) Uani 1 1 d .
H4A H 0.5366 0.2270 0.6297 0.086 Uiso 1 1 calc R
C5 C 0.7032(3) 0.22240(14) 0.5726(3) 0.0744(8) Uani 1 1 d .
H5A H 0.7503 0.2479 0.6461 0.089 Uiso 1 1 calc R
C6 C 0.7577(3) 0.19700(12) 0.4710(3) 0.0606(6) Uani 1 1 d .
H6A H 0.8422 0.2073 0.4745 0.073 Uiso 1 1 calc R
C7 C 0.3570(2) 0.08865(13) 0.2478(2) 0.0527(6) Uani 1 1 d .
H7A H 0.3120 0.0758 0.1539 0.063 Uiso 1 1 calc R
H7B H 0.3203 0.1304 0.2712 0.063 Uiso 1 1 calc R
C8 C 0.3396(2) 0.03454(12) 0.3498(3) 0.0510(5) Uani 1 1 d .
H8A H 0.3693 -0.0084 0.3227 0.061 Uiso 1 1 calc R
H8B H 0.3884 0.0455 0.4434 0.061 Uiso 1 1 calc R
C9 C 0.1825(3) -0.02368(18) 0.4310(4) 0.0874(10) Uani 1 1 d .
H9A H 0.0931 -0.0246 0.4269 0.131 Uiso 1 1 calc R
H9B H 0.2286 -0.0178 0.5265 0.131 Uiso 1 1 calc R
H9C H 0.2072 -0.0653 0.3954 0.131 Uiso 1 1 calc R
C10 C 0.7638(2) 0.12982(11) 0.2662(2) 0.0441(5) Uani 1 1 d .
C11 C 0.9407(2) 0.12257(15) 0.1837(3) 0.0688(7) Uani 1 1 d .
H11A H 1.0174 0.0975 0.2241 0.083 Uiso 1 1 calc R
H11B H 0.9613 0.1582 0.1250 0.083 Uiso 1 1 calc R
C12 C 0.8395(2) 0.07609(13) 0.0984(3) 0.0515(5) Uani 1 1 d .
C13 C 0.8750(3) 0.00239(14) 0.1224(4) 0.0765(9) Uani 1 1 d .
H13A H 0.8087 -0.0251 0.0676 0.115 Uiso 1 1 calc R
H13B H 0.8857 -0.0082 0.2199 0.115 Uiso 1 1 calc R
H13C H 0.9529 -0.0061 0.0947 0.115 Uiso 1 1 calc R
C14 C 0.8044(3) 0.09440(16) -0.0570(3) 0.0705(8) Uani 1 1 d .
H14A H 0.7839 0.1415 -0.0672 0.106 Uiso 1 1 calc R
H14B H 0.7324 0.0683 -0.1038 0.106 Uiso 1 1 calc R
H14C H 0.8750 0.0850 -0.0978 0.106 Uiso 1 1 calc R
C15 C 0.5496(2) -0.10300(14) 0.1830(3) 0.0613(6) Uani 1 1 d .
H15A H 0.4831 -0.1360 0.1508 0.074 Uiso 1 1 calc R
H15B H 0.5415 -0.0866 0.2737 0.074 Uiso 1 1 calc R
C16 C 0.6760(2) -0.13652(11) 0.1995(3) 0.0511(6) Uani 1 1 d .
C17 C 0.7037(3) -0.17238(14) 0.0913(3) 0.0750(8) Uani 1 1 d .
H17A H 0.6427 -0.1774 0.0078 0.090 Uiso 1 1 calc R
C18 C 0.8238(5) -0.20144(19) 0.1064(6) 0.1138(15) Uani 1 1 d .
H18A H 0.8434 -0.2255 0.0329 0.137 Uiso 1 1 calc R
C19 C 0.9123(4) -0.1940(2) 0.2308(6) 0.1189(17) Uani 1 1 d .
H19A H 0.9924 -0.2131 0.2406 0.143 Uiso 1 1 calc R
C20 C 0.8856(4) -0.1598(2) 0.3388(5) 0.1055(13) Uani 1 1 d .
H20A H 0.9464 -0.1553 0.4226 0.127 Uiso 1 1 calc R
C21 C 0.7673(3) -0.13155(15) 0.3238(3) 0.0714(8) Uani 1 1 d .
H21A H 0.7483 -0.1086 0.3989 0.086 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
N1 Zn O3 121.66(7) . 3_655
N1 Zn O3 122.11(8) . .
O3 Zn O3 81.00(6) 3_655 .
N1 Zn N2 95.91(8) . .
O3 Zn N2 117.45(7) 3_655 .
O3 Zn N2 121.12(7) . .
N1 Zn Zn 134.01(6) . 3_655
O3 Zn Zn 40.65(4) 3_655 3_655
O3 Zn Zn 40.35(5) . 3_655
N2 Zn Zn 130.03(5) . 3_655
C8 O1 C9 112.4(2) . .
C10 O2 C11 107.32(18) . .
C15 O3 Zn 127.45(16) . 3_655
C15 O3 Zn 132.73(16) . .
Zn O3 Zn 99.00(6) 3_655 .
C2 N1 C7 118.07(18) . .
C2 N1 Zn 125.92(15) . .
C7 N1 Zn 115.87(15) . .
C10 N2 C12 109.49(18) . .
C10 N2 Zn 121.43(15) . .
C12 N2 Zn 128.88(15) . .
C6 C1 C2 120.2(2) . .
C6 C1 C10 115.7(2) . .
C2 C1 C10 124.1(2) . .
N1 C2 C1 122.83(19) . .
N1 C2 C3 121.7(2) . .
C1 C2 C3 115.5(2) . .
C4 C3 C2 122.1(3) . .
C4 C3 H3A 118.9 . .
C2 C3 H3A 118.9 . .
C3 C4 C5 121.6(3) . .
C3 C4 H4A 119.2 . .
C5 C4 H4A 119.2 . .
C6 C5 C4 118.2(3) . .
C6 C5 H5A 120.9 . .
C4 C5 H5A 120.9 . .
C5 C6 C1 122.4(3) . .
C5 C6 H6A 118.8 . .
C1 C6 H6A 118.8 . .
N1 C7 C8 112.20(19) . .
N1 C7 H7A 109.2 . .
C8 C7 H7A 109.2 . .
N1 C7 H7B 109.2 . .
C8 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
O1 C8 C7 108.41(19) . .
O1 C8 H8A 110.0 . .
C7 C8 H8A 110.0 . .
O1 C8 H8B 110.0 . .
C7 C8 H8B 110.0 . .
H8A C8 H8B 108.4 . .
O1 C9 H9A 109.5 . .
O1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C10 O2 115.0(2) . .
N2 C10 C1 129.3(2) . .
O2 C10 C1 115.7(2) . .
O2 C11 C12 105.86(19) . .
O2 C11 H11A 110.6 . .
C12 C11 H11A 110.6 . .
O2 C11 H11B 110.6 . .
C12 C11 H11B 110.6 . .
H11A C11 H11B 108.7 . .
N2 C12 C13 108.02(19) . .
N2 C12 C11 101.87(19) . .
C13 C12 C11 112.1(2) . .
N2 C12 C14 109.45(19) . .
C13 C12 C14 112.3(2) . .
C11 C12 C14 112.5(2) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O3 C15 C16 112.9(2) . .
O3 C15 H15A 109.0 . .
C16 C15 H15A 109.0 . .
O3 C15 H15B 109.0 . .
C16 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
C17 C16 C21 118.7(3) . .
C17 C16 C15 120.5(2) . .
C21 C16 C15 120.8(2) . .
C16 C17 C18 120.0(3) . .
C16 C17 H17A 120.0 . .
C18 C17 H17A 120.0 . .
C19 C18 C17 119.3(4) . .
C19 C18 H18A 120.3 . .
C17 C18 H18A 120.3 . .
C20 C19 C18 121.3(4) . .
C20 C19 H19A 119.4 . .
C18 C19 H19A 119.4 . .
C19 C20 C21 119.3(4) . .
C19 C20 H20A 120.4 . .
C21 C20 H20A 120.4 . .
C20 C21 C16 121.5(3) . .
C20 C21 H21A 119.3 . .
C16 C21 H21A 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn N1 1.9390(18) .
Zn O3 1.9632(16) 3_655
Zn O3 1.9754(14) .
Zn N2 1.9857(18) .
Zn Zn 2.9950(5) 3_655
O1 C8 1.408(3) .
O1 C9 1.416(3) .
O2 C10 1.358(3) .
O2 C11 1.437(3) .
O3 C15 1.418(3) .
O3 Zn 1.9632(16) 3_655
N1 C2 1.358(3) .
N1 C7 1.468(3) .
N2 C10 1.286(3) .
N2 C12 1.489(3) .
C1 C6 1.413(3) .
C1 C2 1.426(3) .
C1 C10 1.452(3) .
C2 C3 1.435(3) .
C3 C4 1.373(4) .
C3 H3A 0.9300 .
C4 C5 1.389(4) .
C4 H4A 0.9300 .
C5 C6 1.367(4) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.510(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C11 C12 1.524(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.517(4) .
C12 C14 1.526(4) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.498(3) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.368(4) .
C16 C21 1.381(4) .
C17 C18 1.400(5) .
C17 H17A 0.9300 .
C18 C19 1.371(6) .
C18 H18A 0.9300 .
C19 C20 1.346(6) .
C19 H19A 0.9300 .
C20 C21 1.375(5) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
