#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/59/2005951.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_2005951
loop_
_publ_author_name
'Tahir, M. N.'
'Ülkü, D.'
'Movsumov, E. M.'
'Hökelek, T.'
_publ_section_title
;
 Tetraaquabis(p-nitrosalicylato) Complexes of Zinc(II) and
 Cobalt(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              176
_journal_page_last               179
_journal_paper_doi               10.1107/S0108270196011572
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Zn (C7 H4 N O5)2 (H2 O)4]'
_chemical_formula_moiety         'Zn (N O2 C6 H3 C O2 )2 , 4(H2 O )'
_chemical_formula_sum            'C14 H16 N2 O14 Zn'
_chemical_formula_weight         501.659
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 97.56(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.145(3)
_cell_length_b                   14.772(2)
_cell_length_c                   11.936(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.39
_cell_measurement_theta_min      10.55
_cell_volume                     899.3(6)
_computing_data_collection       'CAD-4-Express (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'MolEN version of ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'SIMPEL MolEN (Fair, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2033
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        -2.37
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.48
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1456
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         0.00020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
w = 4F^2^/[\s(I)^2^ + (pF^2^)^2^],
if F^2^ < cutoff x [\s(I)^2^ + (pF^2^)^2^]^1/2^ then reflection is
omitted (p = 0.04, cutoff = 2.0)
;
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          1428
_reflns_number_total             1627
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sk1035.cif
_cod_data_source_block           Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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        899.3(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005951
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
Zn 0 0 0 1.940(5) Beq Zn
O1 0.2220(3) 0.0599(1) 0.1347(1) 2.66(3) Beq O
O2 -0.0367(3) 0.1731(1) 0.1744(1) 3.28(3) Beq O
O3 0.0277(4) 0.2451(1) 0.3682(2) 3.94(4) Beq O
O4 0.6001(4) 0.1678(2) 0.7179(1) 4.44(4) Beq O
O5 0.9304(4) 0.0992(2) 0.6623(2) 4.70(4) Beq O
O6 -0.2410(3) -0.0521(1) 0.1131(1) 2.87(3) Beq O
O7 -0.2577(3) 0.1154(1) -0.0255(1) 2.30(3) Beq O
N1 0.7132(4) 0.1345(1) 0.6442(2) 3.28(4) Beq N
C1 0.3133(4) 0.1303(1) 0.3126(2) 2.16(4) Beq C
C2 0.2341(4) 0.1898(1) 0.3930(2) 2.45(4) Beq C
C3 0.3669(5) 0.1913(2) 0.5027(2) 2.77(4) Beq C
C4 0.5808(5) 0.1360(2) 0.5269(2) 2.63(4) Beq C
C5 0.6734(5) 0.0801(2) 0.4485(2) 3.13(5) Beq C
C6 0.5362(4) 0.0768(2) 0.3414(2) 2.74(4) Beq C
C7 0.1563(4) 0.1204(1) 0.1985(2) 2.19(4) Beq C
H3 0.310 0.229 0.559 3.7 Beq H
H3' -0.028 0.231 0.299 5.2 Beq H
H5 0.828 0.045 0.468 4.1 Beq H
H6 0.592 0.037 0.286 3.7 Beq H
H61 -0.176 -0.085 0.159 3.8 Beq H
H62 -0.374 -0.071 0.091 3.8 Beq H
H71 -0.212 0.150 -0.065 3.1 Beq H
H72 -0.212 0.141 0.041 3.1 Beq H
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
O1 Zn O6 88.24(6) yes
O1 Zn O7 92.19(6) yes
O6 Zn O7 88.62(6) yes
Zn O1 C7 128.30(10) yes
C2 O3 H3' 102.2(2) no
Zn O6 H61 116.80(10) no
Zn O6 H62 120.00(10) no
H61 O6 H62 107.2(2) no
Zn O7 H71 112.70(10) no
Zn O7 H72 97.40(10) no
H71 O7 H72 101.9(2) no
O4 N1 O5 123.7(2) yes
O4 N1 C4 118.3(2) yes
O5 N1 C4 118.0(2) yes
C2 C1 C6 119.3(2) no
C2 C1 C7 120.9(2) yes
C6 C1 C7 119.7(2) yes
O3 C2 C1 121.6(2) yes
O3 C2 C3 118.3(2) yes
C1 C2 C3 120.1(2) no
C2 C3 C4 118.0(2) no
C2 C3 H3 120.9(2) no
C4 C3 H3 121.1(2) no
N1 C4 C3 117.8(2) yes
N1 C4 C5 118.5(2) yes
C3 C4 C5 123.6(2) no
C4 C5 C6 118.1(2) no
C4 C5 H5 120.9(2) no
C6 C5 H5 121.1(2) no
C1 C6 C5 120.7(2) no
C1 C6 H6 119.3(2) no
C5 C6 H6 120.0(2) no
O1 C7 O2 124.7(2) yes
O1 C7 C1 117.9(2) yes
O2 C7 C1 117.4(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn . O1 . 2.047(1) yes
Zn . O6 . 2.096(1) yes
Zn . O7 . 2.156(1) yes
O1 . C7 . 1.249(3) yes
O2 . C7 . 1.265(3) yes
O3 . C2 . 1.341(3) yes
O3 . H3' . 0.861(2) no
O4 . N1 . 1.220(3) yes
O5 . N1 . 1.226(3) yes
O6 . H61 . 0.782(2) no
O6 . H62 . 0.756(2) no
O7 . H71 . 0.745(1) no
O7 . H72 . 0.888(2) no
N1 . C4 . 1.474(3) yes
C1 . C2 . 1.401(3) yes
C1 . C6 . 1.398(3) yes
C1 . C7 . 1.496(3) yes
C2 . C3 . 1.395(3) yes
C3 . C4 . 1.370(4) yes
C3 . H3 . 0.950(2) no
C4 . C5 . 1.379(3) yes
C5 . C6 . 1.378(3) yes
C5 . H5 . 0.950(2) no
C6 . H6 . 0.950(2) no
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_publ_flag
O6 Zn O1 C7 -64.17(0.17) no
O7 Zn O1 C7 24.38(0.17) no
O1 Zn O6 H61 -62.53(0.16) no
O1 Zn O6 H62 165.10(0.17) no
O7 Zn O6 H61 -154.77(0.16) no
O7 Zn O6 H62 72.86(0.17) no
O1 Zn O7 H71 89.81(0.14) no
O1 Zn O7 H72 -16.38(0.11) no
O6 Zn O7 H71 177.99(0.14) no
O6 Zn O7 H72 71.80(0.10) no
Zn O1 C7 O2 -20.12(0.30) no
Zn O1 C7 C1 158.65(0.14) no
H3' O3 C2 C1 2.08(0.27) no
H3' O3 C2 C3 -176.55(0.19) no
O4 N1 C4 C3 14.07(0.32) no
O4 N1 C4 C5 -164.13(0.22) no
O5 N1 C4 C3 -166.50(0.22) no
O5 N1 C4 C5 15.30(0.32) no
C6 C1 C2 O3 177.38(0.20) no
C6 C1 C2 C3 -4.01(0.31) no
C7 C1 C2 O3 -5.37(0.31) no
C7 C1 C2 C3 173.24(0.20) no
C2 C1 C6 C5 1.85(0.33) no
C2 C1 C6 H6 -178.71(0.21) no
C7 C1 C6 C5 -175.43(0.20) no
C7 C1 C6 H6 4.01(0.33) no
C2 C1 C7 O1 -172.95(0.19) no
C2 C1 C7 O2 5.91(0.29) no
C6 C1 C7 O1 4.28(0.29) no
C6 C1 C7 O2 -176.85(0.19) no
O3 C2 C3 C4 -178.69(0.21) no
O3 C2 C3 H3 1.31(0.35) no
C1 C2 C3 C4 2.66(0.33) no
C1 C2 C3 H3 -177.34(0.21) no
C2 C3 C4 N1 -177.19(0.20) no
C2 C3 C4 C5 0.91(0.36) no
H3 C3 C4 N1 2.81(0.35) no
H3 C3 C4 C5 -179.09(0.23) no
N1 C4 C5 C6 175.06(0.21) no
N1 C4 C5 H5 -5.20(0.36) no
C3 C4 C5 C6 -3.03(0.36) no
C3 C4 C5 H5 176.71(0.23) no
C4 C5 C6 C1 1.57(0.34) no
C4 C5 C6 H6 -177.86(0.22) no
H5 C5 C6 C1 -178.17(0.22) no
H5 C5 C6 H6 2.40(0.39) no
