#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/41/2014126.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2014126
loop_
_publ_author_name
'Kou-Lin Zhang'
'Jian-Guo Lin'
'Ya-Qiong Wang'
'Wen-Lin Xu'
'Jiu-Tong Chen'
_publ_section_title
Aquabis(2-nitrobenzoato-κO)(1,10-phenanthroline-κ²N,N')zinc(II)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m454
_journal_page_last               m456
_journal_paper_doi               10.1107/S0108270104018165
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn (C7 H4 N O4)2 (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C26 H18 N4 O9 Zn'
_chemical_formula_sum            'C26 H18 N4 O9 Zn'
_chemical_formula_weight         595.81
_chemical_name_systematic
;
Aquabis(2-nitrobenzoato-kO)(1,10-phenanthroline-k²N,N')zinc(II)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.4220(10)
_cell_angle_beta                 104.1390(10)
_cell_angle_gamma                108.6440(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1418(5)
_cell_length_b                   11.3396(6)
_cell_length_c                   11.9874(6)
_cell_measurement_reflns_used    4336
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.80
_cell_volume                     1234.03(11)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP in SHELXTL (Siemens, 1994)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and  ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'φ and ω 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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6301
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  .669
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          .76
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4261
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0440
_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)+(0.0341P)²+1.5531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                3775
_reflns_number_total             4261
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn1058.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               2014126
_cod_database_fobs_code          2014126
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zn 0.20199(4) 0.38251(3) 0.55805(3) 0.03530(13) Uani d . 1 . . Zn
O1 0.1362(2) 0.5036(2) 0.6585(2) 0.0437(6) Uani d . 1 . . O
O2 0.3284(3) 0.6798(2) 0.6788(2) 0.0555(7) Uani d . 1 . . O
O3 0.4828(3) 0.8104(3) 0.9296(3) 0.0756(10) Uani d . 1 . . O
O4 0.4558(3) 0.9628(3) 0.8476(3) 0.0723(9) Uani d . 1 . . O
O5 0.3456(2) 0.3791(2) 0.70372(19) 0.0386(5) Uani d . 1 . . O
O6 0.5209(3) 0.4613(3) 0.6246(2) 0.0527(7) Uani d . 1 . . O
O7 0.5773(4) 0.2379(3) 0.7085(3) 0.0806(10) Uani d . 1 . . O
O8 0.8016(4) 0.2793(4) 0.8046(4) 0.1019(13) Uani d . 1 . . O
O9 0.2626(2) 0.5230(2) 0.4695(2) 0.0399(5) Uani d D 1 . . O
H91 0.297(4) 0.582(3) 0.532(2) 0.060 Uiso d D 1 . . H
H92 0.330(3) 0.522(4) 0.440(3) 0.060 Uiso d D 1 . . H
N1 0.2213(3) 0.2388(2) 0.4309(2) 0.0379(6) Uani d . 1 . . N
N2 -0.0070(3) 0.2417(2) 0.5053(2) 0.0360(6) Uani d . 1 . . N
N3 0.4080(3) 0.8640(3) 0.8797(3) 0.0511(8) Uani d . 1 . . N
N4 0.6889(4) 0.3014(3) 0.7878(3) 0.0579(9) Uani d . 1 . . N
C1 0.3340(4) 0.2390(4) 0.3936(3) 0.0491(9) Uani d . 1 . . C
H1 0.4198 0.3106 0.4229 0.059 Uiso calc R 1 . . H
C2 0.3305(5) 0.1368(4) 0.3124(4) 0.0576(10) Uani d . 1 . . C
H2 0.4117 0.1415 0.2876 0.069 Uiso calc R 1 . . H
C3 0.2068(5) 0.0304(4) 0.2704(3) 0.0554(10) Uani d . 1 . . C
H3 0.2038 -0.0393 0.2181 0.067 Uiso calc R 1 . . H
C4 0.0835(4) 0.0260(3) 0.3060(3) 0.0432(8) Uani d . 1 . . C
C5 -0.0519(5) -0.0802(3) 0.2650(3) 0.0553(10) Uani d . 1 . . C
H5 -0.0607 -0.1523 0.2125 0.066 Uiso calc R 1 . . H
C6 -0.1679(5) -0.0781(3) 0.3010(4) 0.0567(10) Uani d . 1 . . C
H6 -0.2553 -0.1482 0.2718 0.068 Uiso calc R 1 . . H
C7 -0.1584(4) 0.0303(3) 0.3834(3) 0.0430(8) Uani d . 1 . . C
C8 -0.2742(4) 0.0392(4) 0.4247(4) 0.0542(10) Uani d . 1 . . C
H8 -0.3644 -0.0276 0.3977 0.065 Uiso calc R 1 . . H
C9 -0.2543(4) 0.1456(4) 0.5043(4) 0.0546(10) Uani d . 1 . . C
H9 -0.3301 0.1517 0.5326 0.066 Uiso calc R 1 . . H
C10 -0.1185(4) 0.2453(3) 0.5425(3) 0.0468(8) Uani d . 1 . . C
H10 -0.1057 0.3177 0.5966 0.056 Uiso calc R 1 . . H
C11 -0.0255(3) 0.1363(3) 0.4268(3) 0.0347(7) Uani d . 1 . . C
C12 0.0963(4) 0.1330(3) 0.3869(3) 0.0372(7) Uani d . 1 . . C
C13 0.1610(3) 0.6933(3) 0.7830(3) 0.0337(7) Uani d . 1 . . C
C14 0.0144(4) 0.6491(3) 0.7767(3) 0.0388(7) Uani d . 1 . . C
H14 -0.0483 0.5719 0.7252 0.047 Uiso calc R 1 . . H
C15 -0.0411(4) 0.7169(3) 0.8452(3) 0.0452(8) Uani d . 1 . . C
H15 -0.1399 0.6851 0.8390 0.054 Uiso calc R 1 . . H
C16 0.0499(4) 0.8314(4) 0.9225(3) 0.0531(9) Uani d . 1 . . C
H16 0.0125 0.8763 0.9689 0.064 Uiso calc R 1 . . H
C17 0.1968(4) 0.8795(3) 0.9312(3) 0.0482(9) Uani d . 1 . . C
H17 0.2588 0.9572 0.9824 0.058 Uiso calc R 1 . . H
C18 0.2492(4) 0.8099(3) 0.8624(3) 0.0389(7) Uani d . 1 . . C
C19 0.2153(4) 0.6206(3) 0.7009(3) 0.0369(7) Uani d . 1 . . C
C20 0.5880(3) 0.4677(3) 0.8298(3) 0.0341(7) Uani d . 1 . . C
C21 0.6899(4) 0.4119(3) 0.8672(3) 0.0414(8) Uani d . 1 . . C
C22 0.7923(4) 0.4552(4) 0.9782(3) 0.0556(10) Uani d . 1 . . C
H22 0.8594 0.4161 1.0004 0.067 Uiso calc R 1 . . H
C23 0.7931(5) 0.5568(4) 1.0552(3) 0.0603(11) Uani d . 1 . . C
H23 0.8599 0.5860 1.1306 0.072 Uiso calc R 1 . . H
C24 0.6951(4) 0.6149(4) 1.0203(3) 0.0566(10) Uani d . 1 . . C
H24 0.6966 0.6841 1.0721 0.068 Uiso calc R 1 . . H
C25 0.5936(4) 0.5714(3) 0.9083(3) 0.0453(8) Uani d . 1 . . C
H25 0.5286 0.6125 0.8859 0.054 Uiso calc R 1 . . H
C26 0.4783(3) 0.4303(3) 0.7084(3) 0.0347(7) Uani d . 1 . . C
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_publ_flag
O5 Zn O9 119.42(9) y
O5 Zn O1 90.25(9) y
O9 Zn O1 87.88(10) y
O5 Zn N2 117.54(10) y
O9 Zn N2 123.02(10) y
O1 Zn N2 90.91(10) y
O5 Zn N1 99.73(10) y
O9 Zn N1 93.45(10) y
O1 Zn N1 167.66(9) y
N2 Zn N1 78.07(10) y
C19 O1 Zn 121.5(2) ?
C26 O5 Zn 114.7(2) ?
Zn O9 H91 94(3) ?
Zn O9 H92 115(3) ?
H91 O9 H92 110(3) ?
C1 N1 C12 117.6(3) ?
C1 N1 Zn 130.0(2) ?
C12 N1 Zn 112.4(2) ?
C10 N2 C11 118.4(3) ?
C10 N2 Zn 126.7(2) ?
C11 N2 Zn 114.8(2) ?
O3 N3 O4 124.4(4) ?
O3 N3 C18 117.6(3) ?
O4 N3 C18 117.8(3) ?
O7 N4 O8 123.6(4) ?
O7 N4 C21 118.6(3) ?
O8 N4 C21 117.8(3) ?
N1 C1 C2 123.3(3) ?
N1 C1 H1 118.4 ?
C2 C1 H1 118.4 ?
C3 C2 C1 119.1(4) ?
C3 C2 H2 120.5 ?
C1 C2 H2 120.5 ?
C2 C3 C4 119.9(3) ?
C2 C3 H3 120.1 ?
C4 C3 H3 120.1 ?
C12 C4 C3 117.2(3) ?
C12 C4 C5 118.8(4) ?
C3 C4 C5 124.0(3) ?
C6 C5 C4 121.4(3) ?
C6 C5 H5 119.3 ?
C4 C5 H5 119.3 ?
C5 C6 C7 121.1(3) ?
C5 C6 H6 119.4 ?
C7 C6 H6 119.4 ?
C8 C7 C11 116.7(3) ?
C8 C7 C6 124.3(3) ?
C11 C7 C6 119.0(3) ?
C9 C8 C7 120.2(3) ?
C9 C8 H8 119.9 ?
C7 C8 H8 119.9 ?
C8 C9 C10 118.9(4) ?
C8 C9 H9 120.6 ?
C10 C9 H9 120.6 ?
N2 C10 C9 123.1(3) ?
N2 C10 H10 118.5 ?
C9 C10 H10 118.5 ?
N2 C11 C7 122.7(3) ?
N2 C11 C12 118.1(3) ?
C7 C11 C12 119.1(3) ?
N1 C12 C4 123.0(3) ?
N1 C12 C11 116.5(3) ?
C4 C12 C11 120.6(3) ?
C14 C13 C18 116.2(3) ?
C14 C13 C19 120.1(3) ?
C18 C13 C19 123.6(3) ?
C15 C14 C13 121.8(3) ?
C15 C14 H14 119.1 ?
C13 C14 H14 119.1 ?
C16 C15 C14 120.1(3) ?
C16 C15 H15 119.9 ?
C14 C15 H15 119.9 ?
C15 C16 C17 120.1(3) ?
C15 C16 H16 119.9 ?
C17 C16 H16 119.9 ?
C18 C17 C16 118.6(3) ?
C18 C17 H17 120.7 ?
C16 C17 H17 120.7 ?
C17 C18 C13 123.3(3) ?
C17 C18 N3 115.8(3) ?
C13 C18 N3 120.9(3) ?
O2 C19 O1 126.2(3) ?
O2 C19 C13 118.3(3) ?
O1 C19 C13 115.5(3) ?
C25 C20 C21 117.1(3) ?
C25 C20 C26 117.2(3) ?
C21 C20 C26 125.6(3) ?
C22 C21 C20 122.5(3) ?
C22 C21 N4 118.0(3) ?
C20 C21 N4 119.5(3) ?
C23 C22 C21 119.0(4) ?
C23 C22 H22 120.5 ?
C21 C22 H22 120.5 ?
C24 C23 C22 119.7(3) ?
C24 C23 H23 120.1 ?
C22 C23 H23 120.1 ?
C23 C24 C25 120.8(4) ?
C23 C24 H24 119.6 ?
C25 C24 H24 119.6 ?
C20 C25 C24 120.8(4) ?
C20 C25 H25 119.6 ?
C24 C25 H25 119.6 ?
O6 C26 O5 124.9(3) ?
O6 C26 C20 119.1(3) ?
O5 C26 C20 115.7(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn O5 . 1.996(2) y
Zn O9 . 2.043(2) y
Zn O1 . 2.081(2) y
Zn N2 . 2.089(3) y
Zn N1 . 2.174(3) y
O1 C19 . 1.267(4) ?
O2 C19 . 1.240(4) ?
O3 N3 . 1.212(4) ?
O4 N3 . 1.222(4) ?
O5 C26 . 1.268(4) ?
O6 C26 . 1.234(4) ?
O7 N4 . 1.217(4) ?
O8 N4 . 1.222(4) ?
O9 H91 . 0.850(18) ?
O9 H92 . 0.846(18) ?
N1 C1 . 1.325(4) ?
N1 C12 . 1.365(4) ?
N2 C10 . 1.322(4) ?
N2 C11 . 1.352(4) ?
N3 C18 . 1.479(4) ?
N4 C21 . 1.467(5) ?
C1 C2 . 1.399(5) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.360(6) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.405(6) ?
C3 H3 . 0.9300 ?
C4 C12 . 1.402(5) ?
C4 C5 . 1.427(5) ?
C5 C6 . 1.354(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.435(5) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.408(5) ?
C7 C11 . 1.412(4) ?
C8 C9 . 1.363(6) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.396(5) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.439(5) ?
C13 C14 . 1.388(5) ?
C13 C18 . 1.399(4) ?
C13 C19 . 1.516(4) ?
C14 C15 . 1.386(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.378(5) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.385(5) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.379(5) ?
C17 H17 . 0.9300 ?
C20 C25 . 1.385(5) ?
C20 C21 . 1.391(5) ?
C20 C26 . 1.512(4) ?
C21 C22 . 1.386(5) ?
C22 C23 . 1.376(6) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.373(6) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.390(5) ?
C24 H24 . 0.9300 ?
C25 H25 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O9 H91 O2 . 0.85(2) 1.85(3) 2.678(3) 163(4)
O9 H92 O6 2_666 0.85(2) 1.83(4) 2.671(3) 174(4)
