#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007039.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_2007039
loop_
_publ_author_name
'Tamaki, K.'
'Okabe, N.'
_publ_section_title
;
 Diaquabis[<i>N</i>-(1-naphthyl)-<i>N</i>-nitrosohydroxylaminato-<i>O</i>,<i>O</i>']cobalt(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              195
_journal_page_last               197
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Co(C~10~H~7~N~2~O~2~)~2~(H~2~O)~2~]'
_chemical_formula_moiety         'C20 H18 Co N4 O6'
_chemical_formula_sum            'C20 H18 Co N4 O6'
_chemical_formula_weight         469.32
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography (Vol. IV)'
_cell_angle_alpha                90
_cell_angle_beta                 105.30(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.647(3)
_cell_length_b                   5.598(5)
_cell_length_c                   11.327(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.2
_cell_measurement_theta_min      15.6
_cell_volume                     1935.6(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
;TEXSAN (Molecular Structure
Corporation, 1985)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SHELXS86 (Sheldrick, 1986); DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2505
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.22
_refine_ls_hydrogen_treatment    'All H-atom parameters refined'
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1763
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          1587
_reflns_number_total             2460
_reflns_observed_criterion       I>\s(I)
_[local]_cod_data_source_file    ta1101.cif
_[local]_cod_data_source_block   global
_[local]_cod_cif_authors_sg_H-M  C2/c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
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_cell_volume        1936(2)
_cod_database_code               2007039
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co(1) 0.0276(3) 0.0205(3) 0.0207(3) 0 0.0093(2) 0
O(1) 0.0350(10) 0.0320(10) 0.0183(9) -0.0067(9) 0.0051(8) 0.0009(8)
O(2) 0.0390(10) 0.0360(10) 0.0250(10) -0.0140(10) 0.0079(8) 0.0020(9)
O(3) 0.061(2) 0.0310(10) 0.0270(10) -0.0190(10) 0.0190(10) -0.0040(10)
N(1) 0.0280(10) 0.0250(10) 0.0200(10) -0.0020(10) 0.0054(9) 0.0000(10)
N(2) 0.0380(10) 0.0340(10) 0.0230(10) -0.0070(10) 0.0080(10) 0.0020(10)
C(1) 0.0260(10) 0.0250(10) 0.0240(10) -0.0010(10) 0.0020(10) 0.0040(10)
C(2) 0.037(2) 0.0320(10) 0.0320(10) 0.0020(10) 0.0090(10) -0.0030(10)
C(3) 0.048(2) 0.031(2) 0.034(2) 0.0010(10) 0.0040(10) -0.0100(10)
C(4) 0.042(2) 0.032(2) 0.035(2) -0.0090(10) 0.0000(10) -0.0040(10)
C(5) 0.031(2) 0.049(2) 0.046(2) -0.013(2) 0.0060(10) 0.004(2)
C(6) 0.031(2) 0.060(2) 0.048(2) -0.004(2) 0.0140(10) 0.004(2)
C(7) 0.035(2) 0.050(2) 0.039(2) 0.003(2) 0.0150(10) -0.005(2)
C(8) 0.0310(10) 0.032(2) 0.0330(10) -0.0010(10) 0.0090(10) -0.0010(10)
C(9) 0.0280(10) 0.0250(10) 0.0240(10) 0.0010(10) 0.0050(10) 0.0040(10)
C(10) 0.0310(10) 0.0300(10) 0.0310(10) -0.0040(10) 0.0030(10) 0.0040(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co(1) 0 0.18570(10) 0.25
O(1) 0.05031(6) 0.4395(4) 0.2768(2)
O(2) 0.02248(6) 0.2250(4) 0.4381(2)
O(3) -0.03525(8) -0.0898(4) 0.3111(2)
N(1) 0.06819(7) 0.4757(4) 0.3953(2)
N(2) 0.05476(8) 0.3719(4) 0.4799(2)
C(1) 0.10218(8) 0.6519(5) 0.4337(2)
C(2) 0.09800(10) 0.8146(6) 0.5189(3)
C(3) 0.13010(10) 0.9912(6) 0.5591(3)
C(4) 0.16550(10) 1.0005(6) 0.5111(3)
C(5) 0.20820(10) 0.8349(7) 0.3766(3)
C(6) 0.21370(10) 0.6684(7) 0.2957(3)
C(7) 0.18240(10) 0.4892(7) 0.2560(3)
C(8) 0.14570(10) 0.4783(5) 0.2979(3)
C(9) 0.13891(8) 0.6504(5) 0.3828(2)
C(10) 0.17085(9) 0.8320(5) 0.4237(3)
H(1) 0.0730(9) 0.815(5) 0.547(2)
H(2) 0.1270(10) 1.094(6) 0.611(3)
H(3) 0.1860(10) 1.125(6) 0.539(3)
H(4) 0.2280(10) 0.953(6) 0.406(3)
H(5) 0.2380(10) 0.680(6) 0.267(3)
H(6) 0.1850(10) 0.378(6) 0.199(3)
H(7) 0.1250(10) 0.359(6) 0.277(3)
H(31) -0.0280(10) -0.106(8) 0.379(4)
H(32) -0.0400(10) -0.236(8) 0.278(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1) Co(1) O(1) 1_555 2_555 94.60(10) yes
O(1) Co(1) O(2) . . 74.80(7) yes
O(1) Co(1) O(2) 1_555 2_555 96.80(8) yes
O(1) Co(1) O(3) 1_555 1_555 152.83(8) yes
O(1) Co(1) O(3) 1_555 2_555 95.50(10) yes
O(2) Co(1) O(2) 1_555 2_555 167.80(10) yes
O(2) Co(1) O(3) 1_555 1_555 79.00(8) yes
O(2) Co(1) O(3) 1_555 2_555 110.18(9) yes
O(3) Co(1) O(3) 1_555 2_555 86.80(10) yes
Co(1) O(1) N(1) . . 110.80(10) yes
Co(1) O(2) N(2) . . 117.7(2) yes
O(1) N(1) N(2) . . 123.3(2) yes
O(1) N(1) C(1) . . 119.7(2) yes
N(2) N(1) C(1) . . 116.9(2) yes
O(2) N(2) N(1) . . 113.5(2) yes
N(1) C(1) C(2) . . 117.9(2) yes
N(1) C(1) C(9) . . 119.8(2) yes
C(2) C(1) C(9) . . 122.3(3) yes
C(1) C(2) C(3) . . 120.3(3) yes
C(2) C(3) C(4) . . 119.7(3) yes
C(3) C(4) C(10) . . 121.1(3) yes
C(6) C(5) C(10) . . 121.2(3) yes
C(5) C(6) C(7) . . 120.3(3) yes
C(6) C(7) C(8) . . 121.0(3) yes
C(7) C(8) C(9) . . 120.0(3) yes
C(1) C(9) C(8) . . 124.3(2) yes
C(1) C(9) C(10) . . 116.7(2) yes
C(8) C(9) C(10) . . 119.0(2) yes
C(4) C(10) C(5) . . 121.5(3) yes
C(4) C(10) C(9) . . 120.0(3) yes
C(5) C(10) C(9) . . 118.5(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co(1) O(1) 2.095(2) yes
Co(1) O(2) 2.073(2) yes
Co(1) O(3) 2.124(3) yes
O(1) N(1) 1.327(3) yes
O(2) N(2) 1.300(3) yes
N(1) N(2) 1.285(3) yes
N(1) C(1) 1.440(3) yes
C(1) C(2) 1.358(4) yes
C(1) C(9) 1.427(4) yes
C(2) C(3) 1.405(4) yes
C(3) C(4) 1.369(5) yes
C(4) C(10) 1.410(4) yes
C(5) C(6) 1.352(5) yes
C(5) C(10) 1.419(4) yes
C(6) C(7) 1.398(5) yes
C(7) C(8) 1.368(4) yes
C(8) C(9) 1.417(4) yes
C(9) C(9) 1.422(4) yes
O(3) H(31) 0.75(4) no
O(3) H(32) 0.89(4) no
C(2) H(1) 0.93(3) no
C(3) H(2) 0.85(3) no
C(4) H(3) 0.94(3) no
C(5) H(4) 0.91(3) no
C(6) H(5) 0.91(3) no
C(7) H(6) 0.91(3) no
C(8) H(7) 0.93(3) 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Co(1) O(1) N(1) N(2) . 1_555 1_555 1_555 -2.0(3) no
Co(1) O(1) N(1) C(1) . 1_555 1_555 1_555 -177.2(2) no
Co(1) O(1) N(1) N(2) . 2_555 2_555 2_555 -2.0(3) no
Co(1) O(1) N(1) C(1) . 2_555 2_555 2_555 -177.2(2) no
Co(1) O(2) N(2) N(1) . 1_555 1_555 1_555 0.5(3) no
Co(1) O(2) N(2) N(1) . 2_555 2_555 2_555 0.5(3) no
O(1) Co(1) O(1) N(1) 1_555 . 2_555 2_555 97.3(2) no
O(1) Co(1) O(2) N(2) 1_555 . 1_555 1_555 -1.1(2) no
O(1) Co(1) O(2) N(2) 1_555 . 2_555 2_555 -94.1(2) no
O(1) N(1) N(2) O(2) . . . . 1.1(4) no
O(1) N(1) C(1) C(2) . . . . 129.9(3) no
O(1) N(1) C(1) C(9) . . . . -50.4(3) no
O(2) Co(1) O(1) N(1) 1_555 . 1_555 1_555 1.5(2) no
O(2) Co(1) O(1) N(1) 1_555 . 2_555 2_555 172.6(2) no
O(2) Co(1) O(2) N(2) 1_555 . 2_555 2_555 -48.5(2) no
O(2) N(2) N(1) C(1) . . . . 176.4(2) no
O(3) Co(1) O(1) N(1) 1_555 . 1_555 1_555 -14.2(3) no
O(3) Co(1) O(1) N(1) 1_555 . 2_555 2_555 -107.9(2) no
O(3) Co(1) O(2) N(2) 1_555 . 1_555 1_555 171.6(2) no
O(3) Co(1) O(2) N(2) 1_555 . 2_555 2_555 89.2(2) no
N(1) C(1) C(2) C(3) . . . . -179.7(3) no
N(1) C(1) C(9) C(8) . . . . -2.5(4) no
N(1) C(1) C(9) C(10) . . . . 179.0(2) no
N(2) N(1) C(1) C(2) . . . . -45.5(3) no
N(2) N(1) C(1) C(9) . . . . 134.1(3) no
C(1) C(2) C(3) C(4) . . . . 0.7(5) no
C(1) C(9) C(8) C(7) . . . . -178.8(3) no
C(1) C(9) C(10) C(4) . . . . 0.6(4) no
C(1) C(9) C(10) C(5) . . . . 179.2(3) no
C(2) C(1) C(9) C(8) . . . . 177.1(3) no
C(2) C(1) C(9) C(10) . . . . -1.3(4) no
C(2) C(3) C(4) C(10) . . . . -1.5(5) no
C(3) C(2) C(1) C(9) . . . . 0.7(4) no
C(3) C(4) C(10) C(5) . . . . -177.8(3) no
C(3) C(4) C(10) C(9) . . . . 0.8(5) no
C(4) C(10) C(5) C(6) . . . . 177.9(3) no
C(4) C(10) C(9) C(8) . . . . -178.0(3) no
C(5) C(6) C(7) C(8) . . . . 0.0(5) no
C(5) C(10) C(9) C(8) . . . . 0.6(4) no
C(6) C(5) C(10) C(9) . . . . -0.6(5) no
C(6) C(7) C(8) C(9) . . . . 0.0(5) no
C(7) C(6) C(5) C(10) . . . . 0.3(5) no
C(7) C(8) C(9) C(10) . . . . -0.4(4) no