#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:47:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179424 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/21/4332172.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332172
loop_
_publ_author_name
'Wicholas, Mark'
'Garrett, Andrew D.'
'Gleaves, Morgan'
'Morris, Aimee M.'
'Rehm, Melanie'
'Anderson, Oren P.'
'la Cour, Agnete'
_publ_section_title
;
 Size Discrimination in the Coordination Chemistry of an Isoindoline
 Pincer Ligand with Cd(II) and Zn(II)
;
_journal_issue                   15
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5804
_journal_page_last               5811
_journal_paper_doi               10.1021/ic060051i
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C40 H32 N10 Zn, 0.5(O2)'
_chemical_formula_sum            'C40 H32 N10 O Zn'
_chemical_formula_weight         734.13
_chemical_name_systematic
; 

 bis{1,3-di(4-methyl-2-pyridylimino)isoindolinato}zinc(II) monohydrate 

;
_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                 93.579(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.765(3)
_cell_length_b                   15.937(4)
_cell_length_c                   18.606(4)
_cell_measurement_temperature    155(2)
_cell_volume                     3481.8(15)
_computing_cell_refinement       'Bruker SAINT software'
_computing_data_collection       'Bruker SMART software'
_computing_data_reduction        'Bruker SAINT software'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      155(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39730
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, G. M.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0183(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                5548
_reflns_number_total             7707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060051isup2.cif
_cod_data_source_block           sadmw9
_cod_original_cell_volume        3481.7(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4332172
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
Zn Zn 0.19759(2) 0.738539(16) 0.134683(15) 0.02423(10) Uani 1 1 d .
N1 N 0.10045(16) 0.85768(12) 0.15289(11) 0.0289(5) Uani 1 1 d .
N1A N 0.21655(15) 0.71216(12) 0.25270(10) 0.0257(4) Uani 1 1 d .
C1 C 0.1589(2) 0.92692(15) 0.17391(14) 0.0320(6) Uani 1 1 d .
H1A H 0.2397 0.9231 0.1775 0.038 Uiso 1 1 calc R
C1A C 0.1412(2) 0.65772(14) 0.27844(14) 0.0304(6) Uani 1 1 d .
H1AA H 0.0815 0.6378 0.2461 0.036 Uiso 1 1 calc R
O1B O 0.0199(19) 1.0464(16) 0.0126(12) 0.093(8) Uani 0.15 1 d P
O1A O -0.0454(8) 1.0621(5) 0.0095(4) 0.064(3) Uani 0.37 1 d P
O1 O -0.1266(5) 1.0522(2) 0.0175(2) 0.0503(13) Uani 0.48 1 d P
N2A N 0.38042(16) 0.79919(12) 0.28218(10) 0.0251(4) Uani 1 1 d .
C2A C 0.1447(2) 0.62928(15) 0.34769(13) 0.0339(6) Uani 1 1 d .
H2AB H 0.0889 0.5909 0.3624 0.041 Uiso 1 1 calc R
N2 N -0.08858(16) 0.80176(13) 0.12641(12) 0.0328(5) Uani 1 1 d .
C2 C 0.1118(2) 1.00249(15) 0.19053(15) 0.0360(6) Uani 1 1 d .
H2B H 0.1589 1.0485 0.2054 0.043 Uiso 1 1 calc R
N3A N 0.35337(15) 0.79585(12) 0.15092(10) 0.0229(4) Uani 1 1 d .
N3 N 0.04172(15) 0.68321(11) 0.11990(10) 0.0254(4) Uani 1 1 d .
C3A C 0.2308(2) 0.65699(16) 0.39656(14) 0.0378(6) Uani 1 1 d .
C3 C -0.0062(2) 1.01097(16) 0.18538(16) 0.0429(7) Uani 1 1 d .
N4 N 0.08756(16) 0.53503(12) 0.10456(10) 0.0273(4) Uani 1 1 d .
N4A N 0.39794(16) 0.83431(12) 0.02905(10) 0.0282(5) Uani 1 1 d .
C4 C -0.0674(2) 0.94088(15) 0.16433(17) 0.0430(7) Uani 1 1 d .
H4B H -0.1482 0.9439 0.1606 0.052 Uiso 1 1 calc R
C4A C 0.3078(2) 0.71322(15) 0.37144(13) 0.0313(6) Uani 1 1 d .
H4AB H 0.3673 0.7342 0.4033 0.038 Uiso 1 1 calc R
N5A N 0.22068(16) 0.75859(12) 0.01739(10) 0.0278(4) Uani 1 1 d .
C5 C -0.0146(2) 0.86540(15) 0.14826(15) 0.0327(6) Uani 1 1 d .
C5A C 0.29961(19) 0.73986(13) 0.29975(12) 0.0244(5) Uani 1 1 d .
N5 N 0.26615(16) 0.60819(12) 0.12132(11) 0.0285(5) Uani 1 1 d .
C6A C 0.2368(3) 0.6262(2) 0.47327(16) 0.0753(12) Uani 1 1 d .
H6AA H 0.3014 0.6528 0.5002 0.113 Uiso 1 1 calc R
H6AB H 0.2469 0.5652 0.4739 0.113 Uiso 1 1 calc R
H6AC H 0.1661 0.6407 0.4956 0.113 Uiso 1 1 calc R
C6 C -0.0638(2) 1.09305(17) 0.2009(2) 0.0580(9) Uani 1 1 d .
H6A H -0.0060 1.1353 0.2148 0.087 Uiso 1 1 calc R
H6B H -0.1144 1.0852 0.2403 0.087 Uiso 1 1 calc R
H6C H -0.1084 1.1120 0.1577 0.087 Uiso 1 1 calc R
C7A C 0.39931(18) 0.82270(13) 0.21759(12) 0.0229(5) Uani 1 1 d .
C7 C -0.06194(19) 0.72436(14) 0.11458(13) 0.0273(5) Uani 1 1 d .
C8A C 0.48337(19) 0.89026(14) 0.20668(13) 0.0246(5) Uani 1 1 d .
C8 C -0.15348(19) 0.66458(14) 0.09223(13) 0.0273(5) Uani 1 1 d .
C9A C 0.5444(2) 0.94118(14) 0.25551(13) 0.0287(5) Uani 1 1 d .
H9AA H 0.5380 0.9355 0.3059 0.034 Uiso 1 1 calc R
C9 C -0.2690(2) 0.67535(16) 0.07844(14) 0.0359(6) Uani 1 1 d .
H9A H -0.3040 0.7285 0.0838 0.043 Uiso 1 1 calc R
C10A C 0.6156(2) 1.00097(15) 0.22756(14) 0.0322(6) Uani 1 1 d .
H10A H 0.6589 1.0370 0.2594 0.039 Uiso 1 1 calc R
C10 C -0.3322(2) 0.60551(17) 0.05640(14) 0.0383(6) Uani 1 1 d .
H10B H -0.4118 0.6110 0.0453 0.046 Uiso 1 1 calc R
C11A C 0.6244(2) 1.00888(14) 0.15360(14) 0.0312(6) Uani 1 1 d .
H11A H 0.6748 1.0494 0.1359 0.037 Uiso 1 1 calc R
C11 C -0.2805(2) 0.52741(17) 0.05036(14) 0.0385(6) Uani 1 1 d .
H11B H -0.3258 0.4802 0.0360 0.046 Uiso 1 1 calc R
C12A C 0.56086(19) 0.95865(14) 0.10528(13) 0.0284(6) Uani 1 1 d .
H12A H 0.5654 0.9649 0.0548 0.034 Uiso 1 1 calc R
C12 C -0.1651(2) 0.51723(16) 0.06476(13) 0.0326(6) Uani 1 1 d .
H12C H -0.1300 0.4639 0.0605 0.039 Uiso 1 1 calc R
C13A C 0.49051(19) 0.89895(14) 0.13348(12) 0.0243(5) Uani 1 1 d .
C13 C -0.10198(19) 0.58750(14) 0.08575(12) 0.0258(5) Uani 1 1 d .
C14 C 0.0203(2) 0.59935(14) 0.10401(12) 0.0245(5) Uani 1 1 d .
C14A C 0.40850(19) 0.83921(14) 0.09849(13) 0.0255(5) Uani 1 1 d .
C15 C 0.3795(2) 0.59952(15) 0.12849(14) 0.0353(6) Uani 1 1 d .
H15A H 0.4244 0.6492 0.1303 0.042 Uiso 1 1 calc R
C15A C 0.1419(2) 0.72448(15) -0.02985(13) 0.0321(6) Uani 1 1 d .
H15B H 0.0730 0.7051 -0.0116 0.038 Uiso 1 1 calc R
C16A C 0.1542(2) 0.71582(15) -0.10195(14) 0.0332(6) Uani 1 1 d .
H16A H 0.0944 0.6926 -0.1323 0.040 Uiso 1 1 calc R
C16 C 0.4352(2) 0.52443(15) 0.13343(15) 0.0377(6) Uani 1 1 d .
H16B H 0.5161 0.5230 0.1375 0.045 Uiso 1 1 calc R
C17A C 0.2552(2) 0.74135(15) -0.13057(13) 0.0318(6) Uani 1 1 d .
C17 C 0.3735(2) 0.45008(15) 0.13246(14) 0.0340(6) Uani 1 1 d .
C18A C 0.3353(2) 0.77754(14) -0.08341(13) 0.0302(6) Uani 1 1 d .
H18A H 0.4053 0.7960 -0.1008 0.036 Uiso 1 1 calc R
C18 C 0.2568(2) 0.45785(15) 0.12441(13) 0.0318(6) Uani 1 1 d .
H18B H 0.2108 0.4088 0.1233 0.038 Uiso 1 1 calc R
C19 C 0.2050(2) 0.53631(14) 0.11779(13) 0.0277(5) Uani 1 1 d .
C19A C 0.3167(2) 0.78788(14) -0.01046(13) 0.0269(5) Uani 1 1 d .
C20A C 0.2745(3) 0.73079(18) -0.20943(14) 0.0453(7) Uani 1 1 d .
H20A H 0.3508 0.7510 -0.2189 0.068 Uiso 1 1 calc R
H20B H 0.2174 0.7632 -0.2382 0.068 Uiso 1 1 calc R
H20C H 0.2679 0.6713 -0.2224 0.068 Uiso 1 1 calc R
C20 C 0.4318(2) 0.36648(15) 0.14005(17) 0.0445(7) Uani 1 1 d .
H20D H 0.3745 0.3219 0.1399 0.067 Uiso 1 1 calc R
H20E H 0.4787 0.3649 0.1855 0.067 Uiso 1 1 calc R
H20F H 0.4804 0.3581 0.0997 0.067 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
N3 Zn N3A 178.91(8) . .
N3 Zn N1A 94.88(7) . .
N3A Zn N1A 84.58(7) . .
N3 Zn N5A 95.34(7) . .
N3A Zn N5A 85.32(7) . .
N1A Zn N5A 167.05(7) . .
N3 Zn N5 84.91(7) . .
N3A Zn N5 95.98(7) . .
N1A Zn N5 85.43(7) . .
N5A Zn N5 87.58(7) . .
N3 Zn N1 85.66(7) . .
N3A Zn N1 93.41(7) . .
N1A Zn N1 91.80(7) . .
N5A Zn N1 96.88(7) . .
N5 Zn N1 169.90(7) . .
C1 N1 C5 115.7(2) . .
C1 N1 Zn 118.69(15) . .
C5 N1 Zn 125.49(15) . .
C5A N1A C1A 116.5(2) . .
C5A N1A Zn 127.02(15) . .
C1A N1A Zn 116.26(16) . .
N1 C1 C2 125.4(2) . .
N1A C1A C2A 124.5(2) . .
O1A O1B O1B 90(2) . 3_575
O1A O1B O1 16.6(12) . .
O1B O1B O1 78.0(16) 3_575 .
O1B O1A O1 150(2) . .
O1A O1 O1B 13.5(10) . .
C7A N2A C5A 125.1(2) . .
C1A C2A C3A 119.4(2) . .
C7 N2 C5 126.5(2) . .
C1 C2 C3 119.1(2) . .
C7A N3A C14A 107.53(18) . .
C7A N3A Zn 124.22(14) . .
C14A N3A Zn 124.73(15) . .
C7 N3 C14 107.07(19) . .
C7 N3 Zn 125.92(15) . .
C14 N3 Zn 126.53(15) . .
C4A C3A C2A 116.9(2) . .
C4A C3A C6A 122.7(3) . .
C2A C3A C6A 120.4(2) . .
C4 C3 C2 116.3(2) . .
C4 C3 C6 121.7(2) . .
C2 C3 C6 121.9(2) . .
C14 N4 C19 126.2(2) . .
C14A N4A C19A 125.7(2) . .
C3 C4 C5 122.0(2) . .
C3A C4A C5A 121.0(2) . .
C15A N5A C19A 116.4(2) . .
C15A N5A Zn 117.18(16) . .
C19A N5A Zn 125.23(16) . .
N1 C5 N2 124.1(2) . .
N1 C5 C4 121.4(2) . .
N2 C5 C4 114.5(2) . .
N1A C5A N2A 123.3(2) . .
N1A C5A C4A 121.7(2) . .
N2A C5A C4A 115.0(2) . .
C15 N5 C19 116.2(2) . .
C15 N5 Zn 116.50(16) . .
C19 N5 Zn 126.49(15) . .
N2A C7A N3A 131.4(2) . .
N2A C7A C8A 119.5(2) . .
N3A C7A C8A 109.06(19) . .
N2 C7 N3 131.4(2) . .
N2 C7 C8 118.8(2) . .
N3 C7 C8 109.77(19) . .
C13A C8A C9A 121.9(2) . .
C13A C8A C7A 106.9(2) . .
C9A C8A C7A 131.1(2) . .
C13 C8 C9 121.9(2) . .
C13 C8 C7 106.4(2) . .
C9 C8 C7 131.7(2) . .
C8A C9A C10A 117.1(2) . .
C8 C9 C10 117.3(2) . .
C9A C10A C11A 121.0(2) . .
C9 C10 C11 120.8(2) . .
C12A C11A C10A 121.2(2) . .
C12 C11 C10 121.3(2) . .
C13A C12A C11A 117.5(2) . .
C11 C12 C13 117.6(2) . .
C8A C13A C12A 121.2(2) . .
C8A C13A C14A 107.01(19) . .
C12A C13A C14A 131.7(2) . .
C8 C13 C12 120.9(2) . .
C8 C13 C14 107.1(2) . .
C12 C13 C14 131.9(2) . .
N4 C14 N3 131.1(2) . .
N4 C14 C13 119.3(2) . .
N3 C14 C13 109.6(2) . .
N4A C14A N3A 130.7(2) . .
N4A C14A C13A 119.9(2) . .
N3A C14A C13A 109.4(2) . .
N5 C15 C16 124.6(2) . .
N5A C15A C16A 124.7(2) . .
C15A C16A C17A 119.4(2) . .
C15 C16 C17 120.0(2) . .
C18A C17A C16A 116.5(2) . .
C18A C17A C20A 122.0(2) . .
C16A C17A C20A 121.5(2) . .
C18 C17 C16 116.2(2) . .
C18 C17 C20 122.4(2) . .
C16 C17 C20 121.4(2) . .
C17A C18A C19A 121.8(2) . .
C17 C18 C19 121.2(2) . .
N5 C19 N4 122.8(2) . .
N5 C19 C18 121.8(2) . .
N4 C19 C18 115.3(2) . .
N5A C19A N4A 123.1(2) . .
N5A C19A C18A 121.0(2) . .
N4A C19A C18A 115.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn N3 2.0378(19) .
Zn N3A 2.0531(19) .
Zn N1A 2.233(2) .
Zn N5A 2.239(2) .
Zn N5 2.248(2) .
Zn N1 2.2525(19) .
N1 C1 1.346(3) .
N1 C5 1.356(3) .
N1A C5A 1.345(3) .
N1A C1A 1.350(3) .
C1 C2 1.369(3) .
C1A C2A 1.364(3) .
O1B O1A 0.81(2) .
O1B O1B 1.61(5) 3_575
O1B O1 1.73(2) .
O1A O1 0.988(8) .
N2A C7A 1.291(3) .
N2A C5A 1.394(3) .
C2A C3A 1.390(4) .
N2 C7 1.295(3) .
N2 C5 1.381(3) .
C2 C3 1.392(3) .
N3A C7A 1.389(3) .
N3A C14A 1.389(3) .
N3 C7 1.383(3) .
N3 C14 1.389(3) .
C3A C4A 1.376(3) .
C3A C6A 1.506(4) .
C3 C4 1.373(4) .
C3 C6 1.509(3) .
N4 C14 1.295(3) .
N4 C19 1.388(3) .
N4A C14A 1.292(3) .
N4A C19A 1.384(3) .
C4 C5 1.395(3) .
C4A C5A 1.397(3) .
N5A C15A 1.351(3) .
N5A C19A 1.355(3) .
N5 C15 1.339(3) .
N5 C19 1.352(3) .
C7A C8A 1.484(3) .
C7 C8 1.478(3) .
C8A C13A 1.377(3) .
C8A C9A 1.385(3) .
C8 C13 1.378(3) .
C8 C9 1.378(3) .
C9A C10A 1.391(3) .
C9 C10 1.386(4) .
C10A C11A 1.392(4) .
C10 C11 1.393(4) .
C11A C12A 1.387(3) .
C11 C12 1.377(3) .
C12A C13A 1.386(3) .
C12 C13 1.386(3) .
C13A C14A 1.477(3) .
C13 C14 1.469(3) .
C15 C16 1.365(3) .
C15A C16A 1.365(3) .
C16A C17A 1.393(4) .
C16 C17 1.389(3) .
C17A C18A 1.374(4) .
C17A C20A 1.508(3) .
C17 C18 1.378(3) .
C17 C20 1.501(3) .
C18A C19A 1.398(3) .
C18 C19 1.393(3) .
