#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:21:57 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/91/4319162.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_4319162
_publ_author_name                'Andrea Erxleben'
_publ_contact_author_address
; Universitaet Dortmund
  Fachbereich Chemie, ACIII
  Otto-Hahn-Str. 6
  D-44221 Dortmund
  Germany
;
_publ_contact_author_email       AERX@platon.chemie.uni-dortmund.de
_publ_contact_author_fax         +49(0)231-7553797
_publ_contact_author_name        'Dr. Andrea Erxleben'
_publ_contact_author_phone       +49(0)231-7553845
_publ_section_title
;
 Mono- and Dinuclear Zinc Complexes Derived from Unsymmetric Binucleating
 Ligands: Synthesis, Characterization, and Formation of Tetranuclear
 Arrays
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              208
_journal_page_last               213
_journal_paper_doi               10.1021/ic000600z
_journal_volume                  40
_journal_year                    2001
_chemical_formula_structural     '[Zn(C14H11N2O3)(H2O)(NO3)]'
_chemical_formula_sum            'C14 H13 N3 O7 Zn'
_chemical_formula_weight         400.64
_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   difmap
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                96.230(10)
_cell_angle_beta                 97.220(10)
_cell_angle_gamma                106.690(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1250(10)
_cell_length_b                   8.4980(10)
_cell_length_c                   12.0510(10)
_cell_measurement_reflns_used    2914
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      3.27
_cell_volume                     781.49(16)
_computing_cell_refinement
'Denzo, Scalepack (Z. Otwinowski, W. Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius BV, The Netherlands)'
_computing_data_reduction
'Denzo, Scalepack (Z. Otwinowski, W. Minor, 1997)'
_computing_molecular_graphics    'Siemens SHELXTL PLUS '
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'Siemens SHELXTL Ver. 5.01, (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'profile fitted'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2914
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_T_max  0.7936
_exptl_absorpt_correction_T_min  0.7381
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       cube
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_hydrogen_treatment    isotropically
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         2912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_obs          0.0337
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0626P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0930
_refine_ls_wR_factor_obs         0.0850
_reflns_number_observed          2440
_reflns_number_total             2914
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000600z_4.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:
data name '_publ_contact_author_mail' replaced with
'_publ_contact_author_email' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        781.49(15)
_cod_database_code               4319162
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1 Zn 0.23312(4) 0.24368(3) 0.22672(2) 0.03705(13) Uani 1 d . .
C1 C 0.1425(3) -0.0588(3) 0.3506(2) 0.0327(5) Uani 1 d . .
C2 C -0.0347(3) -0.0625(3) 0.3425(2) 0.0374(5) Uani 1 d . .
C3 C -0.1496(4) -0.1858(4) 0.3867(3) 0.0517(7) Uani 1 d . .
C4 C -0.0977(4) -0.3042(4) 0.4383(3) 0.0609(9) Uani 1 d . .
C5 C 0.0732(4) -0.3016(3) 0.4465(3) 0.0493(7) Uani 1 d . .
C6 C 0.1938(3) -0.1816(3) 0.4039(2) 0.0352(5) Uani 1 d . .
C7 C 0.3745(3) -0.1881(3) 0.4117(2) 0.0374(5) Uani 1 d . .
C8 C -0.1067(3) 0.0540(3) 0.2903(2) 0.0383(5) Uani 1 d . .
C9 C -0.1251(4) 0.2769(4) 0.1965(3) 0.0504(7) Uani 1 d . .
C10 C -0.0062(3) 0.4356(3) 0.1693(2) 0.0396(6) Uani 1 d . .
C11 C -0.0723(4) 0.5603(4) 0.1372(2) 0.0470(7) Uani 1 d . .
C12 C 0.0397(4) 0.7015(3) 0.1100(2) 0.0494(7) Uani 1 d . .
C13 C 0.2127(4) 0.7143(3) 0.1153(2) 0.0502(7) Uani 1 d . .
C14 C 0.2705(4) 0.5861(3) 0.1472(2) 0.0435(6) Uani 1 d . .
N1 N -0.0245(3) 0.1760(3) 0.2451(2) 0.0390(5) Uani 1 d . .
N2 N 0.1625(3) 0.4473(3) 0.1739(2) 0.0387(5) Uani 1 d . .
N3 N 0.3489(4) 0.1701(4) 0.0362(2) 0.0645(7) Uani 1 d . .
O1 O 0.2595(2) 0.0529(2) 0.3100(2) 0.0388(4) Uani 1 d . .
O2 O 0.4831(2) -0.0731(2) 0.3696(2) 0.0465(4) Uani 1 d . .
O3 O 0.4230(3) -0.2960(2) 0.4541(2) 0.0485(5) Uani 1 d . .
O4 O 0.4231(3) 0.3951(3) 0.3549(2) 0.0621(6) Uani 1 d . .
O5 O 0.1989(4) 0.1009(3) 0.0512(2) 0.0778(7) Uani 1 d . .
O6 O 0.4425(4) 0.2660(4) 0.1223(3) 0.1032(10) Uani 1 d . .
O7 O 0.3942(5) 0.1397(5) -0.0531(3) 0.1285(14) Uani 1 d . .
H2O H 0.4034(50) -0.0086(44) 0.3398(31) 0.081(11) Uiso 1 d . .
H3 H -0.2639(45) -0.1844(40) 0.3823(28) 0.069(10) Uiso 1 d . .
H4 H -0.1801(44) -0.3836(42) 0.4646(28) 0.063(10) Uiso 1 d . .
H4A H 0.4186(45) 0.4760(44) 0.3872(30) 0.062(11) Uiso 1 d . .
H4B H 0.4642(48) 0.3557(46) 0.4022(32) 0.073(12) Uiso 1 d . .
H5 H 0.1089(39) -0.3841(37) 0.4745(25) 0.053(8) Uiso 1 d . .
H8 H -0.2196(39) 0.0350(33) 0.2947(23) 0.042(7) Uiso 1 d . .
H9A H -0.1930(47) 0.3002(42) 0.2496(28) 0.067(10) Uiso 1 d . .
H9B H -0.1883(40) 0.2137(36) 0.1317(28) 0.053(9) Uiso 1 d . .
H11 H -0.1810(44) 0.5507(38) 0.1355(27) 0.056(9) Uiso 1 d . .
H12 H -0.0053(38) 0.7883(35) 0.0972(24) 0.050(8) Uiso 1 d . .
H13 H 0.2974(42) 0.7991(40) 0.0961(26) 0.056(9) Uiso 1 d . .
H14 H 0.3907(40) 0.5951(36) 0.1506(24) 0.049(8) Uiso 1 d . .
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
O1 Zn1 N1 88.27(7) . . ?
O1 Zn1 O4 85.50(8) . . ?
N1 Zn1 O4 120.88(10) . . ?
O1 Zn1 N2 164.38(7) . . ?
N1 Zn1 N2 79.66(8) . . ?
O4 Zn1 N2 92.17(9) . . ?
O1 Zn1 O6 100.78(10) . . ?
N1 Zn1 O6 151.87(11) . . ?
O4 Zn1 O6 86.60(11) . . ?
N2 Zn1 O6 94.49(11) . . ?
O1 Zn1 O5 95.19(8) . . ?
N1 Zn1 O5 97.60(9) . . ?
O4 Zn1 O5 141.50(11) . . ?
N2 Zn1 O5 96.21(8) . . ?
O6 Zn1 O5 55.37(10) . . ?
O1 C1 C6 119.1(2) . . ?
O1 C1 C2 122.9(2) . . ?
C6 C1 C2 118.0(2) . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 C8 116.5(2) . . ?
C1 C2 C8 124.5(2) . . ?
C4 C3 C2 122.3(3) . . ?
C5 C4 C3 119.1(3) . . ?
C4 C5 C6 121.1(2) . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 C7 118.8(2) . . ?
C1 C6 C7 120.7(2) . . ?
O3 C7 O2 120.6(2) . . ?
O3 C7 C6 122.8(2) . . ?
O2 C7 C6 116.6(2) . . ?
N1 C8 C2 126.7(2) . . ?
N1 C9 C10 111.0(2) . . ?
N2 C10 C11 122.0(3) . . ?
N2 C10 C9 117.3(2) . . ?
C11 C10 C9 120.7(3) . . ?
C12 C11 C10 119.0(3) . . ?
C13 C12 C11 119.1(2) . . ?
C12 C13 C14 119.3(3) . . ?
N2 C14 C13 122.2(3) . . ?
C8 N1 C9 117.1(2) . . ?
C8 N1 Zn1 127.6(2) . . ?
C9 N1 Zn1 115.2(2) . . ?
C10 N2 C14 118.4(2) . . ?
C10 N2 Zn1 115.2(2) . . ?
C14 N2 Zn1 126.4(2) . . ?
O7 N3 O5 120.5(3) . . ?
O7 N3 O6 126.3(4) . . ?
O5 N3 O6 113.2(3) . . ?
C1 O1 Zn1 130.06(14) . . ?
N3 O5 Zn1 94.7(2) . . ?
N3 O6 Zn1 96.3(2) . . ?
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
Zn1 O1 2.044(2) . ?
Zn1 N1 2.053(2) . ?
Zn1 O4 2.062(2) . ?
Zn1 N2 2.109(2) . ?
Zn1 O6 2.218(3) . ?
Zn1 O5 2.264(3) . ?
C1 O1 1.320(3) . ?
C1 C6 1.415(3) . ?
C1 C2 1.422(3) . ?
C2 C3 1.392(4) . ?
C2 C8 1.446(3) . ?
C3 C4 1.375(4) . ?
C4 C5 1.373(4) . ?
C5 C6 1.389(4) . ?
C6 C7 1.477(3) . ?
C7 O3 1.232(3) . ?
C7 O2 1.310(3) . ?
C8 N1 1.278(3) . ?
C9 N1 1.462(3) . ?
C9 C10 1.512(4) . ?
C10 N2 1.339(3) . ?
C10 C11 1.387(4) . ?
C11 C12 1.381(4) . ?
C12 C13 1.371(5) . ?
C13 C14 1.376(4) . ?
C14 N2 1.350(3) . ?
N3 O7 1.206(4) . ?
N3 O5 1.237(4) . ?
N3 O6 1.258(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168337361
