#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/19/4311922.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_4311922
loop_
_publ_author_name
'Bao-Hui Ye'
'Bing-Bing Ding'
'Yan-Qin Weng'
'Xiao-Ming Chen'
_publ_contact_author
;
      Ye, Bao-Hui
      School of Chemistry and Chemical Engineering
      Sun Yat-Sen University
      Guangzhou 510275
      P. R. China.        
;
_publ_contact_author_email       cesybh@zsu.edu.cn
_publ_contact_author_fax         '86 20 84112245'
_publ_contact_author_phone       86-20-84113986
_publ_section_title
;
 Formation of One-Dimensional Metal-Water Chain Containing Cyclic Water
 Hexamers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6866
_journal_page_last               6868
_journal_paper_doi               10.1021/ic049232f
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C12 H16 Co0.5 N5 O5'
_chemical_formula_weight         339.76
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.3000(10)
_cell_angle_beta                 101.326(2)
_cell_angle_gamma                107.6270(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7494(8)
_cell_length_b                   9.4132(8)
_cell_length_c                   10.2955(9)
_cell_measurement_reflns_used    5416
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.15
_cell_volume                     743.44(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex 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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5416
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.9621
_exptl_absorpt_correction_T_min  0.8290
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             353
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0306
_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)+(0.0600P)²+0.1886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                2461
_reflns_number_total             2612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049232fsi20040612_034825_1.cif
_cod_data_source_block           complex_2
_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 
;
_cod_original_formula_sum        'C12 H16 Co0.50 N5 O5'
_cod_database_code               4311922
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.5000 0.5000 -0.5000 0.02747(13) Uani 1 2 d S . .
N1 N 0.68294(17) 0.73337(16) -0.44180(15) 0.0302(3) Uani 1 1 d . . .
N2 N 0.72722(17) 0.46371(16) -0.42379(15) 0.0306(3) Uani 1 1 d . . .
N3 N 0.95315(19) 0.88389(17) -0.36289(16) 0.0354(3) Uani 1 1 d . . .
H3 H 1.0604 0.9128 -0.3308 0.042 Uiso 1 1 calc R . .
N4 N 1.00302(18) 0.57621(17) -0.33444(16) 0.0329(3) Uani 1 1 d . . .
H4 H 1.1031 0.6474 -0.3032 0.039 Uiso 1 1 calc R . .
N5 N 0.0956(2) -0.2075(2) 0.00062(19) 0.0518(5) Uani 1 1 d . . .
O1 O 0.66778(15) 0.21716(14) 0.24561(14) 0.0398(3) Uani 1 1 d . . .
O2 O 0.70623(16) 0.00368(15) 0.27489(15) 0.0446(3) Uani 1 1 d . . .
C1 C 0.7020(2) 0.8837(2) -0.4399(2) 0.0357(4) Uani 1 1 d . . .
H1 H 0.6147 0.9166 -0.4676 0.043 Uiso 1 1 calc R . .
C2 C 0.8672(2) 0.9771(2) -0.3917(2) 0.0402(4) Uani 1 1 d . . .
H2 H 0.9135 1.0841 -0.3802 0.048 Uiso 1 1 calc R . .
C3 C 0.8373(2) 0.73872(19) -0.39468(17) 0.0289(4) Uani 1 1 d . . .
C4 C 0.8612(2) 0.59648(19) -0.38328(17) 0.0282(4) Uani 1 1 d . . .
C5 C 0.9594(2) 0.4212(2) -0.3434(2) 0.0384(4) Uani 1 1 d . . .
H5 H 1.0317 0.3720 -0.3170 0.046 Uiso 1 1 calc R . .
C6 C 0.7894(2) 0.3531(2) -0.3985(2) 0.0367(4) Uani 1 1 d . . .
H6 H 0.7249 0.2474 -0.4164 0.044 Uiso 1 1 calc R . .
C7 C 0.1697(2) -0.0596(3) 0.0046(2) 0.0447(5) Uani 1 1 d . . .
H7 H 0.1056 -0.0172 -0.0449 0.054 Uiso 1 1 calc R . .
C8 C 0.3355(2) 0.0342(2) 0.07754(19) 0.0378(4) Uani 1 1 d . . .
H8 H 0.3807 0.1374 0.0778 0.045 Uiso 1 1 calc R . .
C9 C 0.4339(2) -0.0268(2) 0.15033(18) 0.0323(4) Uani 1 1 d . . .
C10 C 0.3603(3) -0.1818(2) 0.1443(2) 0.0454(5) Uani 1 1 d . . .
H10 H 0.4229 -0.2286 0.1894 0.054 Uiso 1 1 calc R . .
C11 C 0.1917(3) -0.2661(3) 0.0699(3) 0.0543(6) Uani 1 1 d . . .
H11 H 0.1428 -0.3693 0.0683 0.065 Uiso 1 1 calc R . .
C12 C 0.6173(2) 0.0727(2) 0.23030(18) 0.0321(4) Uani 1 1 d . . .
O1W O 0.52934(15) 0.44716(14) -0.70856(13) 0.0339(3) Uani 1 1 d . . .
H1WA H 0.5705 0.3790 -0.7220 0.051 Uiso 1 1 calc R . .
H1WB H 0.4362 0.4272 -0.7726 0.096(10) Uiso 1 1 d R . .
O3W O -0.2562(2) -0.3792(2) -0.0675(2) 0.0601(5) Uani 1 1 d . . .
H3WB H -0.1482 -0.3255 -0.0613 0.072 Uiso 1 1 d R . .
H3WA H -0.261(4) -0.362(4) 0.000(3) 0.065(10) Uiso 1 1 d . . .
O2W O 0.2687(2) 0.30069(18) -0.21513(18) 0.0545(4) Uani 1 1 d . . .
H2WB H 0.2835 0.2132 -0.2328 0.065 Uiso 1 1 d R . .
H2WA H 0.3248 0.3563 -0.2526 0.065 Uiso 1 1 d 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'
Co Co 0.3494 0.9721 '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
N1 Co N1 180.00(5) 2_664 . ?
N1 Co N2 79.15(5) 2_664 2_664 ?
N1 Co N2 100.85(5) . 2_664 ?
N1 Co N2 100.85(5) 2_664 . ?
N1 Co N2 79.15(5) . . ?
N2 Co N2 180.00(3) 2_664 . ?
N1 Co O1W 89.13(5) 2_664 2_664 ?
N1 Co O1W 90.87(5) . 2_664 ?
N2 Co O1W 89.63(5) 2_664 2_664 ?
N2 Co O1W 90.37(5) . 2_664 ?
N1 Co O1W 90.87(5) 2_664 . ?
N1 Co O1W 89.13(5) . . ?
N2 Co O1W 90.37(5) 2_664 . ?
N2 Co O1W 89.63(5) . . ?
O1W Co O1W 180.00(6) 2_664 . ?
C3 N1 C1 105.31(14) . . ?
C3 N1 Co 111.63(10) . . ?
C1 N1 Co 142.99(12) . . ?
C4 N2 C6 104.92(13) . . ?
C4 N2 Co 111.29(10) . . ?
C6 N2 Co 143.78(11) . . ?
C3 N3 C2 106.45(15) . . ?
C4 N4 C5 107.08(14) . . ?
C11 N5 C7 116.59(17) . . ?
C2 C1 N1 109.54(15) . . ?
C1 C2 N3 106.86(15) . . ?
N1 C3 N3 111.84(15) . . ?
N1 C3 C4 119.24(14) . . ?
N3 C3 C4 128.92(16) . . ?
N2 C4 N4 112.00(14) . . ?
N2 C4 C3 118.64(14) . . ?
N4 C4 C3 129.35(15) . . ?
C6 C5 N4 106.28(16) . . ?
C5 C6 N2 109.73(16) . . ?
N5 C7 C8 123.94(19) . . ?
C7 C8 C9 119.09(18) . . ?
C8 C9 C10 117.79(18) . . ?
C8 C9 C12 120.41(16) . . ?
C10 C9 C12 121.78(17) . . ?
C9 C10 C11 118.9(2) . . ?
N5 C11 C10 123.7(2) . . ?
O1 C12 O2 125.25(16) . . ?
O2 C12 C9 117.38(15) . . ?
O1 C12 C9 117.37(15) . . ?
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
Co N1 2.1321(13) 2_664 ?
Co N1 2.1321(13) . ?
Co N2 2.1505(13) 2_664 ?
Co N2 2.1505(13) . ?
Co O1W 2.1573(12) 2_664 ?
Co O1W 2.1573(12) . ?
N1 C3 1.323(2) . ?
N1 C1 1.368(2) . ?
N2 C4 1.325(2) . ?
N2 C6 1.370(2) . ?
N3 C3 1.340(2) . ?
N3 C2 1.368(2) . ?
N4 C4 1.333(2) . ?
N4 C5 1.364(2) . ?
N5 C11 1.331(3) . ?
N5 C7 1.332(3) . ?
O1 C12 1.251(2) . ?
O2 C12 1.250(2) . ?
C1 C2 1.351(3) . ?
C3 C4 1.447(2) . ?
C5 C6 1.359(3) . ?
C7 C8 1.376(3) . ?
C8 C9 1.381(3) . ?
C9 C10 1.383(3) . ?
C9 C12 1.515(2) . ?
C10 C11 1.385(3) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Co N1 C3 -22(100) 2_664 . . . ?
N2 Co N1 C3 -178.03(11) 2_664 . . . ?
N2 Co N1 C3 1.97(11) . . . . ?
O1W Co N1 C3 92.17(12) 2_664 . . . ?
O1W Co N1 C3 -87.83(12) . . . . ?
N1 Co N1 C1 154(100) 2_664 . . . ?
N2 Co N1 C1 -1.8(2) 2_664 . . . ?
N2 Co N1 C1 178.2(2) . . . . ?
O1W Co N1 C1 -91.6(2) 2_664 . . . ?
O1W Co N1 C1 88.4(2) . . . . ?
N1 Co N2 C4 178.83(11) 2_664 . . . ?
N1 Co N2 C4 -1.17(11) . . . . ?
N2 Co N2 C4 59(100) 2_664 . . . ?
O1W Co N2 C4 -91.99(11) 2_664 . . . ?
O1W Co N2 C4 88.01(11) . . . . ?
N1 Co N2 C6 -2.3(2) 2_664 . . . ?
N1 Co N2 C6 177.7(2) . . . . ?
N2 Co N2 C6 -122(100) 2_664 . . . ?
O1W Co N2 C6 86.9(2) 2_664 . . . ?
O1W Co N2 C6 -93.1(2) . . . . ?
C3 N1 C1 C2 -0.1(2) . . . . ?
Co N1 C1 C2 -176.41(15) . . . . ?
N1 C1 C2 N3 0.0(2) . . . . ?
C3 N3 C2 C1 0.0(2) . . . . ?
C1 N1 C3 N3 0.06(19) . . . . ?
Co N1 C3 N3 177.69(11) . . . . ?
C1 N1 C3 C4 179.85(15) . . . . ?
Co N1 C3 C4 -2.52(19) . . . . ?
C2 N3 C3 N1 0.0(2) . . . . ?
C2 N3 C3 C4 -179.79(18) . . . . ?
C6 N2 C4 N4 0.06(19) . . . . ?
Co N2 C4 N4 179.39(11) . . . . ?
C6 N2 C4 C3 -179.08(15) . . . . ?
Co N2 C4 C3 0.26(18) . . . . ?
C5 N4 C4 N2 -0.1(2) . . . . ?
C5 N4 C4 C3 178.97(17) . . . . ?
N1 C3 C4 N2 1.6(2) . . . . ?
N3 C3 C4 N2 -178.66(16) . . . . ?
N1 C3 C4 N4 -177.37(17) . . . . ?
N3 C3 C4 N4 2.4(3) . . . . ?
C4 N4 C5 C6 0.0(2) . . . . ?
N4 C5 C6 N2 0.0(2) . . . . ?
C4 N2 C6 C5 0.0(2) . . . . ?
Co N2 C6 C5 -178.99(15) . . . . ?
C11 N5 C7 C8 -1.4(3) . . . . ?
N5 C7 C8 C9 0.8(3) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C7 C8 C9 C12 179.30(16) . . . . ?
C8 C9 C10 C11 -2.0(3) . . . . ?
C12 C9 C10 C11 179.68(17) . . . . ?
C7 N5 C11 C10 0.3(3) . . . . ?
C9 C10 C11 N5 1.4(3) . . . . ?
C8 C9 C12 O2 -168.83(16) . . . . ?
C10 C9 C12 O2 9.5(3) . . . . ?
C8 C9 C12 O1 10.7(2) . . . . ?
C10 C9 C12 O1 -170.97(17) . . . . ?
