#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:21:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179661 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/14/4511499.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_4511499
loop_
_publ_author_name
'Zhang, Guoqi'
'Yang, Guoqiang'
'Ma, Jin Shi'
_publ_section_title
;
 Anion Control of the Self-Assembly of One-Dimensional Molecular Ladders
 vs Three-Dimensional Cross-like Arrays Based on a Bidentate Schiff Base
 Ligand
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1897
_journal_paper_doi               10.1021/cg060173l
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C17 H20 N4 O5 Zn'
_chemical_formula_weight         425.74
_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                 97.930(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.377(5)
_cell_length_b                   13.291(8)
_cell_length_c                   17.116(10)
_cell_measurement_reflns_used    1002
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.88
_cell_volume                     1887.5(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9516
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.647485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0318
_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)+(0.0424P)²+0.5367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                2776
_reflns_number_total             3329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060173lsi20060329_100234.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1888(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4511499
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
Zn1 Zn 0.68596(3) 0.46175(2) 0.076996(16) 0.03293(11) Uani 1 1 d .
O1 O 0.7175(2) 0.45866(14) -0.03796(11) 0.0476(5) Uani 1 1 d .
O2 O 0.4963(2) 0.47224(14) -0.12510(12) 0.0489(5) Uani 1 1 d .
O3 O 0.9024(2) 0.38056(16) 0.11550(11) 0.0548(5) Uani 1 1 d .
O4 O 0.7820(2) 0.42454(17) 0.21253(12) 0.0578(5) Uani 1 1 d .
N1 N 0.5466(2) 0.32204(15) 0.06526(12) 0.0351(5) Uani 1 1 d .
N2 N 0.2156(3) 0.01006(18) 0.09809(14) 0.0479(6) Uani 1 1 d .
N3 N 0.1451(3) -0.08310(18) 0.07458(14) 0.0494(6) Uani 1 1 d .
N4 N -0.1915(2) -0.39490(15) 0.08681(11) 0.0319(5) Uani 1 1 d .
C1 C 0.5487(3) 0.26072(19) 0.00433(15) 0.0417(6) Uani 1 1 d .
H1 H 0.6108 0.2786 -0.0345 0.050 Uiso 1 1 calc R
C2 C 0.4637(3) 0.17195(19) -0.00428(15) 0.0428(6) Uani 1 1 d .
H2 H 0.4662 0.1324 -0.0489 0.051 Uiso 1 1 calc R
C3 C 0.3744(3) 0.14195(19) 0.05389(14) 0.0349(6) Uani 1 1 d .
C4 C 0.3741(3) 0.2053(2) 0.11788(15) 0.0433(6) Uani 1 1 d .
H4 H 0.3164 0.1881 0.1586 0.052 Uiso 1 1 calc R
C5 C 0.4589(3) 0.2934(2) 0.12114(15) 0.0404(6) Uani 1 1 d .
H5 H 0.4556 0.3355 0.1643 0.049 Uiso 1 1 calc R
C6 C 0.2881(3) 0.0465(2) 0.04457(16) 0.0431(6) Uani 1 1 d .
H6 H 0.2864 0.0111 -0.0024 0.052 Uiso 1 1 calc R
C7 C 0.0525(3) -0.11486(19) 0.12093(15) 0.0383(6) Uani 1 1 d .
H7 H 0.0375 -0.0765 0.1648 0.046 Uiso 1 1 calc R
C8 C -0.0318(3) -0.21044(18) 0.10741(14) 0.0325(5) Uani 1 1 d .
C9 C -0.0186(3) -0.27136(19) 0.04259(14) 0.0362(6) Uani 1 1 d .
H9 H 0.0444 -0.2511 0.0048 0.043 Uiso 1 1 calc R
C10 C -0.0986(3) -0.36113(19) 0.03476(14) 0.0345(6) Uani 1 1 d .
H10 H -0.0880 -0.4008 -0.0090 0.041 Uiso 1 1 calc R
C11 C -0.2046(3) -0.3363(2) 0.14864(14) 0.0398(6) Uani 1 1 d .
H11 H -0.2689 -0.3584 0.1854 0.048 Uiso 1 1 calc R
C12 C -0.1286(3) -0.2453(2) 0.16117(15) 0.0399(6) Uani 1 1 d .
H12 H -0.1418 -0.2071 0.2054 0.048 Uiso 1 1 calc R
C13 C 0.6429(3) 0.45683(18) -0.10591(15) 0.0340(5) Uani 1 1 d .
C14 C 0.7392(4) 0.4334(3) -0.17090(17) 0.0592(9) Uani 1 1 d .
H14A H 0.7525 0.3619 -0.1745 0.089 Uiso 1 1 calc R
H14B H 0.8430 0.4649 -0.1600 0.089 Uiso 1 1 calc R
H14C H 0.6839 0.4585 -0.2199 0.089 Uiso 1 1 calc R
C15 C 0.8981(3) 0.3835(2) 0.18724(15) 0.0405(6) Uani 1 1 d .
C16 C 1.0292(4) 0.3382(3) 0.2444(2) 0.0752(11) Uani 1 1 d .
H16A H 1.0725 0.3884 0.2817 0.113 Uiso 1 1 calc R
H16B H 1.1130 0.3137 0.2164 0.113 Uiso 1 1 calc R
H16C H 0.9864 0.2836 0.2717 0.113 Uiso 1 1 calc R
O5 O 0.7807(4) 0.5130(2) 0.35832(13) 0.0811(8) Uani 1 1 d .
H5A H 0.7882 0.4895 0.3147 0.122 Uiso 1 1 calc R
C17 C 0.6905(4) 0.6018(3) 0.34971(19) 0.0662(9) Uani 1 1 d .
H17A H 0.6517 0.6174 0.3985 0.099 Uiso 1 1 calc R
H17B H 0.6008 0.5932 0.3089 0.099 Uiso 1 1 calc R
H17C H 0.7573 0.6559 0.3358 0.099 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
O1 Zn1 O2 127.59(8) . 3_665
O1 Zn1 O3 94.05(8) . .
O2 Zn1 O3 138.34(8) 3_665 .
O1 Zn1 N4 88.22(7) . 1_665
O2 Zn1 N4 87.89(8) 3_665 1_665
O3 Zn1 N4 92.73(9) . 1_665
O1 Zn1 N1 91.90(7) . .
O2 Zn1 N1 88.99(8) 3_665 .
O3 Zn1 N1 91.09(9) . .
N4 Zn1 N1 176.16(7) 1_665 .
O1 Zn1 O4 149.91(8) . .
O2 Zn1 O4 82.40(8) 3_665 .
O3 Zn1 O4 55.95(7) . .
N4 Zn1 O4 90.81(8) 1_665 .
N1 Zn1 O4 91.00(8) . .
C13 O1 Zn1 142.64(18) . .
C13 O2 Zn1 137.23(18) . 3_665
C15 O3 Zn1 98.71(18) . .
C15 O4 Zn1 85.87(17) . .
C1 N1 C5 117.1(2) . .
C1 N1 Zn1 121.95(17) . .
C5 N1 Zn1 120.95(17) . .
C6 N2 N3 110.8(2) . .
C7 N3 N2 112.7(2) . .
C11 N4 C10 116.9(2) . .
C11 N4 Zn1 119.18(16) . 1_445
C10 N4 Zn1 123.90(16) . 1_445
N1 C1 C2 123.3(2) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 119.6(2) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C4 C3 C2 117.1(2) . .
C4 C3 C6 124.2(2) . .
C2 C3 C6 118.8(2) . .
C5 C4 C3 119.8(2) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 123.2(2) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
N2 C6 C3 122.3(3) . .
N2 C6 H6 118.8 . .
C3 C6 H6 118.8 . .
N3 C7 C8 121.4(2) . .
N3 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C12 C8 C9 116.9(2) . .
C12 C8 C7 120.1(2) . .
C9 C8 C7 123.0(2) . .
C10 C9 C8 119.7(2) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
N4 C10 C9 123.4(2) . .
N4 C10 H10 118.3 . .
C9 C10 H10 118.3 . .
N4 C11 C12 123.6(2) . .
N4 C11 H11 118.2 . .
C12 C11 H11 118.2 . .
C11 C12 C8 119.5(2) . .
C11 C12 H12 120.2 . .
C8 C12 H12 120.2 . .
O1 C13 O2 126.5(2) . .
O1 C13 C14 116.5(2) . .
O2 C13 C14 116.9(2) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O3 C15 O4 119.4(3) . .
O3 C15 C16 121.3(3) . .
O4 C15 C16 119.3(3) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C17 O5 H5A 109.5 . .
O5 C17 H17A 109.5 . .
O5 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O5 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.022(2) .
Zn1 O2 2.031(2) 3_665
Zn1 O3 2.134(2) .
Zn1 N4 2.160(2) 1_665
Zn1 N1 2.188(2) .
Zn1 O4 2.400(2) .
O1 C13 1.243(3) .
O2 C13 1.244(3) .
O2 Zn1 2.031(2) 3_665
O3 C15 1.234(3) .
O4 C15 1.244(3) .
N1 C1 1.326(3) .
N1 C5 1.339(3) .
N2 C6 1.263(3) .
N2 N3 1.407(3) .
N3 C7 1.256(3) .
N4 C11 1.331(3) .
N4 C10 1.339(3) .
N4 Zn1 2.160(2) 1_445
C1 C2 1.375(4) .
C1 H1 0.9300 .
C2 C3 1.384(4) .
C2 H2 0.9300 .
C3 C4 1.382(4) .
C3 C6 1.458(3) .
C4 C5 1.366(4) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.456(3) .
C7 H7 0.9300 .
C8 C12 1.387(3) .
C8 C9 1.390(3) .
C9 C10 1.366(3) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.370(4) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.494(4) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.492(4) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
O5 C17 1.399(4) .
O5 H5A 0.8200 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O2 Zn1 O1 C13 -32.3(3) 3_665
O3 Zn1 O1 C13 149.1(3) .
N4 Zn1 O1 C13 -118.3(3) 1_665
N1 Zn1 O1 C13 57.9(3) .
O4 Zn1 O1 C13 153.2(3) .
O1 Zn1 O3 C15 176.48(16) .
O2 Zn1 O3 C15 -1.8(2) 3_665
N4 Zn1 O3 C15 88.07(17) 1_665
N1 Zn1 O3 C15 -91.53(17) .
O4 Zn1 O3 C15 -1.07(15) .
O1 Zn1 O4 C15 -3.8(3) .
O2 Zn1 O4 C15 -179.46(17) 3_665
O3 Zn1 O4 C15 1.05(15) .
N4 Zn1 O4 C15 -91.70(17) 1_665
N1 Zn1 O4 C15 91.69(17) .
O1 Zn1 N1 C1 16.4(2) .
O2 Zn1 N1 C1 144.0(2) 3_665
O3 Zn1 N1 C1 -77.7(2) .
N4 Zn1 N1 C1 108.2(11) 1_665
O4 Zn1 N1 C1 -133.6(2) .
O1 Zn1 N1 C5 -165.7(2) .
O2 Zn1 N1 C5 -38.1(2) 3_665
O3 Zn1 N1 C5 100.2(2) .
N4 Zn1 N1 C5 -73.9(11) 1_665
O4 Zn1 N1 C5 44.3(2) .
C6 N2 N3 C7 -170.3(3) .
C5 N1 C1 C2 1.4(4) .
Zn1 N1 C1 C2 179.3(2) .
N1 C1 C2 C3 -2.0(4) .
C1 C2 C3 C4 1.0(4) .
C1 C2 C3 C6 -178.6(3) .
C2 C3 C4 C5 0.4(4) .
C6 C3 C4 C5 -180.0(2) .
C1 N1 C5 C4 0.2(4) .
Zn1 N1 C5 C4 -177.8(2) .
C3 C4 C5 N1 -1.1(4) .
N3 N2 C6 C3 -178.9(2) .
C4 C3 C6 N2 -5.8(4) .
C2 C3 C6 N2 173.8(3) .
N2 N3 C7 C8 -179.6(2) .
N3 C7 C8 C12 177.6(3) .
N3 C7 C8 C9 -1.3(4) .
C12 C8 C9 C10 -0.4(4) .
C7 C8 C9 C10 178.6(2) .
C11 N4 C10 C9 0.2(4) .
Zn1 N4 C10 C9 -178.38(19) 1_445
C8 C9 C10 N4 0.1(4) .
C10 N4 C11 C12 -0.2(4) .
Zn1 N4 C11 C12 178.4(2) 1_445
N4 C11 C12 C8 0.0(4) .
C9 C8 C12 C11 0.3(4) .
C7 C8 C12 C11 -178.6(2) .
Zn1 O1 C13 O2 12.2(5) .
Zn1 O1 C13 C14 -167.6(2) .
Zn1 O2 C13 O1 19.1(4) 3_665
Zn1 O2 C13 C14 -161.1(2) 3_665
Zn1 O3 C15 O4 2.0(3) .
Zn1 O3 C15 C16 -178.3(2) .
Zn1 O4 C15 O3 -1.7(2) .
Zn1 O4 C15 C16 178.5(3) .
