#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:44:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179260 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/80/4318080.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_4318080
loop_
_publ_author_name
'Chuan-De Wu'
'Can-Zhong Lu'
'Wen-Bin Yang'
'Hong-Hui Zhuang'
'Jin-Shun Huang'
_publ_contact_author_address
;
   The State Key Laboratory of Structural Chemistry,
   Fujian Institute of Research on the Structure of Matter,
   the Chinese Academy of Sciences,
   Fuzhou, Fujian 350002,
   P. R. China
;
_publ_contact_author_email       czlu@ms.fjirsm.ac.cn
_publ_contact_author_fax         86-591-3714946
_publ_contact_author_name        'Can-Zhong Lu'
_publ_contact_author_phone       86-591-3705834
_publ_section_title
;
 Hydrothermal Synthesis, Structures, and Magnetic Properties of Three
 Novel 5-Aminoisophthalic Acid Ligand Bridged Transition Metal Cation
 Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3302
_journal_page_last               3307
_journal_paper_doi               10.1021/ic011182g
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C8 H7 Co N O5'
_chemical_formula_weight         256.08
_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                108.89(3)
_cell_angle_beta                 93.97(3)
_cell_angle_gamma                98.82(3)
_cell_formula_units_Z            2
_cell_length_a                   6.477(1)
_cell_length_b                   7.130(1)
_cell_length_c                   9.826(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.89
_cell_measurement_theta_min      12.04
_cell_volume                     420.81(16)
_computing_cell_refinement       'Enraf-Nonius Molen/VAX Software'
_computing_data_collection       'Enraf-Nonius CONTROL Software'
_computing_data_reduction        'Enraf-Nonius Molen/VAX Software'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 II'
_diffrn_measurement_method       ω-2θ
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1737
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        4.4
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.038
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            Deep_Red
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.091(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0283
_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)+(0.0458P)²+0.2228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                1538
_reflns_number_total             1636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011182g_1.cif
_cod_data_source_block           CoAIP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        420.8(2)
_cod_database_code               4318080
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
Co1 Co 0.10475(5) 0.01368(4) 0.79668(3) 0.01629(16) Uani 1 1 d . . .
O1 O 0.9156(2) 0.1852(3) 0.41665(18) 0.0197(4) Uani 1 1 d . . .
O2 O 1.0214(3) 0.7695(3) 0.87195(18) 0.0211(4) Uani 1 1 d . . .
O3 O 0.6086(3) 0.0924(3) 0.28373(17) 0.0195(4) Uani 1 1 d . . .
O4 O -0.1977(3) 0.0948(3) 0.8331(2) 0.0261(4) Uani 1 1 d . . .
H2 H -0.198(5) 0.129(5) 0.916(4) 0.034(9) Uiso 1 1 d . . .
H1 H -0.316(7) 0.029(6) 0.795(4) 0.054(11) Uiso 1 1 d . . .
O5 O 0.7595(3) 0.7853(3) 1.01032(18) 0.0230(4) Uani 1 1 d . . .
N1 N 0.1449(3) 0.2607(3) 0.7093(2) 0.0175(4) Uani 1 1 d . . .
H7 H 0.098(5) 0.358(4) 0.773(3) 0.022(7) Uiso 1 1 d . . .
H6 H 0.061(5) 0.227(5) 0.627(4) 0.032(8) Uiso 1 1 d . . .
C1 C 0.7201(4) 0.1900(3) 0.4025(2) 0.0152(5) Uani 1 1 d . . .
C2 C 0.4236(4) 0.2434(3) 0.5536(2) 0.0168(5) Uani 1 1 d . . .
H5 H 0.337(4) 0.139(4) 0.481(3) 0.017(6) Uiso 1 1 d . . .
C3 C 0.4828(4) 0.4895(3) 0.7941(2) 0.0173(5) Uani 1 1 d . . .
H3 H 0.438(4) 0.550(4) 0.884(3) 0.019(7) Uiso 1 1 d . . .
C4 C 0.3512(3) 0.3352(3) 0.6850(2) 0.0156(5) Uani 1 1 d . . .
C5 C 0.6884(4) 0.5544(3) 0.7723(2) 0.0157(5) Uani 1 1 d . . .
C6 C 0.6303(4) 0.3053(3) 0.5335(2) 0.0153(5) Uani 1 1 d . . .
C7 C 0.7622(4) 0.4626(3) 0.6426(2) 0.0151(5) Uani 1 1 d . . .
H4 H 0.897(4) 0.508(4) 0.626(3) 0.016(6) Uiso 1 1 d . . .
C8 C 0.8331(4) 0.7155(3) 0.8932(2) 0.0165(5) Uani 1 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'
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
O5 Co1 O1 158.08(7) 2_667 2_656 ?
O5 Co1 O2 96.24(7) 2_667 1_445 ?
O1 Co1 O2 90.99(7) 2_656 1_445 ?
O5 Co1 O4 91.95(8) 2_667 . ?
O1 Co1 O4 108.79(8) 2_656 . ?
O2 Co1 O4 89.78(8) 1_445 . ?
O5 Co1 N1 87.84(8) 2_667 . ?
O1 Co1 N1 87.61(8) 2_656 . ?
O2 Co1 N1 172.16(7) 1_445 . ?
O4 Co1 N1 83.38(8) . . ?
O5 Co1 O3 98.04(7) 2_667 2_656 ?
O1 Co1 O3 60.86(7) 2_656 2_656 ?
O2 Co1 O3 92.76(7) 1_445 2_656 ?
O4 Co1 O3 169.36(7) . 2_656 ?
N1 Co1 O3 93.29(7) . 2_656 ?
O5 Co1 C1 127.95(8) 2_667 2_656 ?
O1 Co1 C1 30.68(7) 2_656 2_656 ?
O2 Co1 C1 92.55(7) 1_445 2_656 ?
O4 Co1 C1 139.40(8) . 2_656 ?
N1 Co1 C1 90.17(8) . 2_656 ?
O3 Co1 C1 30.18(7) 2_656 2_656 ?
C1 O1 Co1 91.94(14) . 2_656 ?
C8 O2 Co1 121.48(15) . 1_665 ?
C8 O2 O4 96.15(14) . 2_667 ?
Co1 O2 O4 106.29(8) 1_665 2_667 ?
C8 O2 O4 76.55(14) . 1_665 ?
Co1 O2 O4 45.56(5) 1_665 1_665 ?
O4 O2 O4 106.49(8) 2_667 1_665 ?
C1 O3 Co1 87.28(14) . 2_656 ?
C1 O3 O4 141.65(16) . 2_556 ?
Co1 O3 O4 125.67(8) 2_656 2_556 ?
C8 O5 Co1 131.30(16) . 2_667 ?
C8 O5 O4 89.19(14) . 2_667 ?
Co1 O5 O4 45.83(6) 2_667 2_667 ?
C4 N1 Co1 118.20(15) . . ?
O3 C1 O1 119.9(2) . . ?
O3 C1 C6 122.5(2) . . ?
O1 C1 C6 117.5(2) . . ?
O3 C1 Co1 62.53(12) . 2_656 ?
O1 C1 Co1 57.38(12) . 2_656 ?
C6 C1 Co1 173.50(16) . 2_656 ?
C6 C2 C4 119.8(2) . . ?
C4 C3 C5 119.8(2) . . ?
C3 C4 C2 120.2(2) . . ?
C3 C4 N1 120.1(2) . . ?
C2 C4 N1 119.6(2) . . ?
C7 C5 C3 120.3(2) . . ?
C7 C5 C8 120.1(2) . . ?
C3 C5 C8 119.5(2) . . ?
C2 C6 C7 120.1(2) . . ?
C2 C6 C1 120.5(2) . . ?
C7 C6 C1 119.1(2) . . ?
C5 C7 C6 119.8(2) . . ?
O5 C8 O2 124.6(2) . . ?
O5 C8 C5 116.9(2) . . ?
O2 C8 C5 118.5(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
Co1 O5 2.0115(19) 2_667 ?
Co1 O1 2.0980(18) 2_656 ?
Co1 O2 2.1142(18) 1_445 ?
Co1 O4 2.147(2) . ?
Co1 N1 2.186(2) . ?
Co1 O3 2.2114(18) 2_656 ?
Co1 C1 2.489(2) 2_656 ?
O1 C1 1.271(3) . ?
O1 Co1 2.0980(18) 2_656 ?
O2 C8 1.274(3) . ?
O2 Co1 2.1142(18) 1_665 ?
O2 O4 2.833(3) 2_667 ?
O2 O4 3.008(3) 1_665 ?
O3 C1 1.253(3) . ?
O3 Co1 2.2114(18) 2_656 ?
O3 O4 2.771(3) 2_556 ?
O5 C8 1.256(3) . ?
O5 Co1 2.0115(19) 2_667 ?
O5 O4 2.992(3) 2_667 ?
N1 C4 1.426(3) . ?
C1 C6 1.496(3) . ?
C1 Co1 2.489(2) 2_656 ?
C2 C6 1.391(3) . ?
C2 C4 1.395(3) . ?
C3 C4 1.381(3) . ?
C3 C5 1.396(3) . ?
C5 C7 1.386(3) . ?
C5 C8 1.497(3) . ?
C6 C7 1.392(3) . ?
