#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/70/1517001.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_1517001
loop_
_publ_author_name
'Markus Graser'
'Holger Kopacka'
'Klaus Wurst'
'Thomas Muller'
'Benno Bildstein'
_publ_section_title
;
 Structurally diverse pyridyl or quinolyl enolato/enamido metal complexes
 of Li, Zr, Fe, Co, Ni, Cu and Zn
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              38
_journal_page_last               49
_journal_volume                  401
_journal_year                    2013
_chemical_formula_sum            'C34 H24 N2 O2 Zn'
_chemical_formula_weight         557.92
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.566(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.7460(3)
_cell_length_b                   8.6601(3)
_cell_length_c                   12.2225(4)
_cell_measurement_reflns_used    12561
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     2535.13(13)
_computing_data_collection       COLLECT
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7822
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0238
_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)+(0.0198P)²+1.9698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                2102
_reflns_number_total             2228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-401-38-49-41.cif
_cod_data_source_block           21
_cod_original_cell_volume        2535.13(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1517001
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Zn1 Zn 0.5000 0.89212(3) 0.7500 0.03307(10) Uani 1 2 d S
N1 N 0.50895(5) 0.77988(15) 0.89678(10) 0.0315(3) Uani 1 1 d .
O1 O 0.43250(5) 1.00378(13) 0.74824(9) 0.0396(3) Uani 1 1 d .
C1 C 0.40711(6) 0.99157(18) 0.82900(13) 0.0344(3) Uani 1 1 d .
C2 C 0.42575(7) 0.90659(19) 0.92613(14) 0.0380(4) Uani 1 1 d .
H2 H 0.4029 0.9120 0.9770 0.046 Uiso 1 1 calc .
C3 C 0.47393(7) 0.81167(18) 0.96243(12) 0.0336(3) Uani 1 1 d .
C4 C 0.48464(7) 0.7466(2) 1.07397(13) 0.0403(4) Uani 1 1 d .
H4 H 0.4604 0.7692 1.1199 0.048 Uiso 1 1 calc .
C5 C 0.52874(7) 0.6541(2) 1.11363(13) 0.0403(4) Uani 1 1 d .
H5 H 0.5353 0.6138 1.1872 0.048 Uiso 1 1 calc .
C6 C 0.56549(7) 0.61691(18) 1.04542(13) 0.0362(4) Uani 1 1 d .
C7 C 0.61177(8) 0.5191(2) 1.08012(13) 0.0463(4) Uani 1 1 d .
H7 H 0.6197 0.4758 1.1530 0.056 Uiso 1 1 calc .
C8 C 0.64542(8) 0.4853(2) 1.01106(15) 0.0537(5) Uani 1 1 d .
H8 H 0.6762 0.4190 1.0358 0.064 Uiso 1 1 calc .
C9 C 0.63389(8) 0.5502(2) 0.90228(15) 0.0504(5) Uani 1 1 d .
H9 H 0.6569 0.5266 0.8541 0.060 Uiso 1 1 calc .
C10 C 0.58953(7) 0.6472(2) 0.86603(13) 0.0410(4) Uani 1 1 d .
H10 H 0.5826 0.6906 0.7933 0.049 Uiso 1 1 calc .
C11 C 0.55397(6) 0.68305(18) 0.93610(12) 0.0328(3) Uani 1 1 d .
C12 C 0.35325(7) 1.07921(18) 0.80907(14) 0.0373(4) Uani 1 1 d .
C13 C 0.33231(7) 1.1516(2) 0.70549(15) 0.0468(4) Uani 1 1 d .
H13 H 0.3525 1.1460 0.6499 0.056 Uiso 1 1 calc .
C14 C 0.28229(8) 1.2316(3) 0.68280(18) 0.0586(5) Uani 1 1 d .
H14 H 0.2691 1.2801 0.6123 0.070 Uiso 1 1 calc .
C15 C 0.25184(8) 1.2410(3) 0.7617(2) 0.0629(5) Uani 1 1 d .
H15 H 0.2177 1.2944 0.7457 0.075 Uiso 1 1 calc .
C16 C 0.27208(9) 1.1707(3) 0.8651(2) 0.0655(6) Uani 1 1 d .
H16 H 0.2515 1.1765 0.9199 0.079 Uiso 1 1 calc .
C17 C 0.32211(8) 1.0920(2) 0.88910(16) 0.0524(5) Uani 1 1 d .
H17 H 0.3354 1.0463 0.9606 0.063 Uiso 1 1 calc .
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
O1 Zn1 O1 119.71(7) 2_656 .
O1 Zn1 N1 98.85(5) 2_656 2_656
O1 Zn1 N1 109.48(5) . 2_656
O1 Zn1 N1 109.48(5) 2_656 .
O1 Zn1 N1 98.85(5) . .
N1 Zn1 N1 121.94(7) 2_656 .
C3 N1 C11 119.98(13) . .
C3 N1 Zn1 119.39(11) . .
C11 N1 Zn1 120.28(10) . .
C1 O1 Zn1 122.26(10) . .
O1 C1 C2 125.31(15) . .
O1 C1 C12 114.50(14) . .
C2 C1 C12 120.19(14) . .
C1 C2 C3 130.63(14) . .
N1 C3 C2 123.03(14) . .
N1 C3 C4 119.44(15) . .
C2 C3 C4 117.52(14) . .
C5 C4 C3 121.05(15) . .
C4 C5 C6 120.48(14) . .
C7 C6 C11 119.05(15) . .
C7 C6 C5 123.78(15) . .
C11 C6 C5 117.18(15) . .
C8 C7 C6 121.61(15) . .
C7 C8 C9 119.44(17) . .
C10 C9 C8 120.58(17) . .
C9 C10 C11 120.86(15) . .
N1 C11 C10 119.69(14) . .
N1 C11 C6 121.85(14) . .
C10 C11 C6 118.45(15) . .
C13 C12 C17 117.26(16) . .
C13 C12 C1 119.23(14) . .
C17 C12 C1 123.50(16) . .
C14 C13 C12 121.16(17) . .
C15 C14 C13 120.79(19) . .
C14 C15 C16 118.87(19) . .
C15 C16 C17 120.88(19) . .
C16 C17 C12 121.02(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9256(11) 2_656
Zn1 O1 1.9256(11) .
Zn1 N1 2.0032(12) 2_656
Zn1 N1 2.0032(12) .
N1 C3 1.3492(19) .
N1 C11 1.381(2) .
O1 C1 1.3008(18) .
C1 C2 1.374(2) .
C1 C12 1.500(2) .
C2 C3 1.424(2) .
C3 C4 1.437(2) .
C4 C5 1.342(3) .
C5 C6 1.417(2) .
C6 C7 1.402(2) .
C6 C11 1.415(2) .
C7 C8 1.358(3) .
C8 C9 1.405(3) .
C9 C10 1.364(2) .
C10 C11 1.408(2) .
C12 C13 1.391(2) .
C12 C17 1.393(2) .
C13 C14 1.385(3) .
C14 C15 1.367(3) .
C15 C16 1.378(3) .
C16 C17 1.379(3) .
