#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/47/2214768.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_2214768
loop_
_publ_author_name
'Yang, Yan'
'Zeng, Ming-Hua'
'Zhang, Shu-Hua'
'Liang, Hong'
_publ_section_title
catena-Poly[[diaquacobalt(II)]-μ₃-5-aminoisophthalato-κ⁴O,O':O'':N]
_journal_coeditor_code           KJ2057
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2056
_journal_page_last               m2057
_journal_paper_doi               10.1107/S160053680703173X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C8 H5 N O4) (H2 O)2]'
_chemical_formula_moiety         'C8 H9 Co N O6'
_chemical_formula_sum            'C8 H9 Co N O6'
_chemical_formula_weight         274.10
_chemical_name_systematic
;
catena-Poly[[diaquacobalt(II)]-μ₃-5-aminoisophthalato-
κ⁴O,O':O'':N]
;
_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                113.1840(10)
_cell_angle_beta                 99.946(3)
_cell_angle_gamma                98.995(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4168(4)
_cell_length_b                   8.0919(4)
_cell_length_c                   10.1493(7)
_cell_measurement_reflns_used    3976
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.33
_cell_volume                     462.28(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4523
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.870
_exptl_absorpt_correction_T_max  0.8351
_exptl_absorpt_correction_T_min  0.7667
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             278
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.753
_refine_ls_extinction_coef       0.0070(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0586P)²+0.466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                1854
_reflns_number_total             2110
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            kj2057.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_database_code               2214768
_cod_database_fobs_code          2214768
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
Co Co 0.20196(5) 0.75115(5) 0.80493(3) 0.01298(14) Uani d . 1
O O1 0.6666(3) 0.2413(3) 0.9957(2) 0.0187(4) Uani d . 1
O O2 0.9520(3) 0.2510(3) 0.8966(2) 0.0244(4) Uani d . 1
O O3 0.8351(3) 0.2502(3) 0.4037(2) 0.0201(4) Uani d . 1
O O4 0.5073(3) 0.2130(3) 0.2718(2) 0.0187(4) Uani d . 1
O O5 0.2461(3) 1.0316(3) 0.9070(2) 0.0218(4) Uani d . 1
O O6 -0.1152(3) 0.7068(3) 0.8195(2) 0.0213(4) Uani d . 1
N N 0.1401(4) 0.4592(3) 0.7069(2) 0.0165(4) Uani d . 1
H H0A 0.0745 0.4180 0.7659 0.020 Uiso calc R 1
H H0B 0.0389 0.4155 0.6172 0.020 Uiso calc R 1
C C1 0.3142(4) 0.3725(4) 0.6807(3) 0.0166(5) Uani d . 1
C C2 0.4366(4) 0.3411(4) 0.7907(3) 0.0184(5) Uani d . 1
H H2 0.3983 0.3718 0.8823 0.022 Uiso calc R 1
C C3 0.6145(4) 0.2655(4) 0.7693(3) 0.0164(5) Uani d . 1
C C4 0.6708(4) 0.2196(4) 0.6345(3) 0.0171(5) Uani d . 1
H H4 0.7907 0.1656 0.6182 0.021 Uiso calc R 1
C C5 0.5498(4) 0.2536(4) 0.5241(3) 0.0171(5) Uani d . 1
C C6 0.3705(4) 0.3267(4) 0.5456(3) 0.0169(5) Uani d . 1
H H6 0.2857 0.3456 0.4687 0.020 Uiso calc R 1
C C7 0.7566(4) 0.2477(3) 0.8947(3) 0.0168(5) Uani d . 1
C C8 0.6319(4) 0.2345(4) 0.3918(3) 0.0162(5) Uani d . 1
H H5A 0.150(7) 1.097(6) 0.873(5) 0.047(12) Uiso d . 1
H H5B 0.373(9) 1.097(7) 0.930(6) 0.068(16) Uiso d . 1
H H6A -0.227(7) 0.764(6) 0.792(5) 0.046(11) Uiso d . 1
H H6B -0.093(8) 0.719(6) 0.910(5) 0.051(13) Uiso d . 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Co O5 2_667 . 88.76(8) y
O1 Co O6 2_667 . 95.54(8) y
O5 Co O6 . . 91.77(8) y
O1 Co O3 2_667 2_666 162.55(8) y
O5 Co O3 . 2_666 92.15(8) y
O6 Co O3 . 2_666 101.84(8) y
O1 Co N 2_667 . 89.82(8) y
O5 Co N . . 176.15(8) y
O6 Co N . . 84.80(9) y
O3 Co N 2_666 . 90.27(8) y
O1 Co O4 2_667 2_666 100.38(7) y
O5 Co O4 . 2_666 90.18(8) y
O6 Co O4 . 2_666 163.99(8) y
O3 Co O4 2_666 2_666 62.20(7) y
N Co O4 . 2_666 93.60(8) ?
O1 Co C8 2_667 2_666 131.37(8) ?
O5 Co C8 . 2_666 92.79(8) ?
O6 Co C8 . 2_666 132.92(9) ?
O3 Co C8 2_666 2_666 31.18(8) ?
N Co C8 . 2_666 90.83(8) ?
O4 Co C8 2_666 2_666 31.08(8) ?
C7 O1 Co . 2_667 130.14(17) ?
C8 O3 Co . 2_666 90.60(15) ?
C8 O4 Co . 2_666 87.15(15) ?
Co O5 H5A . . 123(3) ?
Co O5 H5B . . 117(4) ?
H5A O5 H5B . . 106(4) ?
Co O6 H6A . . 128(3) ?
Co O6 H6B . . 99(3) ?
H6A O6 H6B . . 114(4) ?
C1 N Co . . 120.08(17) ?
C1 N H0A . . 107.3 ?
Co N H0A . . 107.3 ?
C1 N H0B . . 107.3 ?
Co N H0B . . 107.3 ?
H0A N H0B . . 106.9 ?
C2 C1 C6 . . 119.4(2) ?
C2 C1 N . . 120.4(2) ?
C6 C1 N . . 120.1(2) ?
C1 C2 C3 . . 121.0(2) ?
C1 C2 H2 . . 119.5 ?
C3 C2 H2 . . 119.5 ?
C2 C3 C4 . . 119.7(2) ?
C2 C3 C7 . . 120.1(2) ?
C4 C3 C7 . . 120.1(2) ?
C5 C4 C3 . . 119.6(2) ?
C5 C4 H4 . . 120.2 ?
C3 C4 H4 . . 120.2 ?
C6 C5 C4 . . 120.3(2) ?
C6 C5 C8 . . 120.0(2) ?
C4 C5 C8 . . 119.2(2) ?
C5 C6 C1 . . 120.0(2) ?
C5 C6 H6 . . 120.0 ?
C1 C6 H6 . . 120.0 ?
O2 C7 O1 . . 125.6(2) ?
O2 C7 C3 . . 118.7(2) ?
O1 C7 C3 . . 115.7(2) ?
O4 C8 O3 . . 119.8(2) ?
O4 C8 C5 . . 121.9(2) ?
O3 C8 C5 . . 118.2(2) ?
O4 C8 Co . 2_666 61.77(13) ?
O3 C8 Co . 2_666 58.23(13) ?
C5 C8 Co . 2_666 171.81(19) ?
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
Co O1 2_667 2.0266(18) y
Co O5 . 2.037(2) y
Co O6 . 2.0516(19) y
Co O3 2_666 2.0848(18) y
Co N . 2.109(2) y
Co O4 2_666 2.1631(18) y
Co C8 2_666 2.452(3) ?
O1 C7 . 1.274(3) ?
O1 Co 2_667 2.0266(18) ?
O2 C7 . 1.246(3) ?
O3 C8 . 1.270(3) ?
O3 Co 2_666 2.0848(18) ?
O4 C8 . 1.267(3) ?
O4 Co 2_666 2.1632(18) ?
O5 H5A . 0.98(4) ?
O5 H5B . 0.84(6) ?
O6 H6A . 0.97(4) ?
O6 H6B . 0.86(5) ?
N C1 . 1.418(3) ?
N H0A . 0.9200 ?
N H0B . 0.9200 ?
C1 C2 . 1.382(4) ?
C1 C6 . 1.401(4) ?
C2 C3 . 1.387(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.397(4) ?
C3 C7 . 1.503(3) ?
C4 C5 . 1.394(4) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.385(4) ?
C5 C8 . 1.487(3) ?
C6 H6 . 0.9500 ?
C8 Co 2_666 2.452(3) ?
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
N H0A O2 1_455 0.92 2.38 3.275(3) 165.4
N H0B O3 1_455 0.92 2.09 2.991(3) 164.5
O5 H5B O1 1_565 0.84(6) 1.90(6) 2.738(3) 175(5)
O5 H5A O2 1_465 0.98(4) 1.89(5) 2.802(3) 154(4)
O6 H6B O2 2_667 0.86(5) 1.92(5) 2.755(3) 162(4)
O6 H6A O4 2_566 0.97(4) 1.87(5) 2.791(3) 158(4)
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
O1 Co N C1 2_667 -74.77(19)
O6 Co N C1 . -170.35(19)
O3 Co N C1 2_666 87.78(19)
O4 Co N C1 2_666 25.62(19)
C8 Co N C1 2_666 56.61(19)
Co N C1 C2 . 86.4(3)
Co N C1 C6 . -90.3(3)
C6 C1 C2 C3 . 0.2(4)
N C1 C2 C3 . -176.5(2)
C1 C2 C3 C4 . -0.2(4)
C1 C2 C3 C7 . 174.8(2)
C2 C3 C4 C5 . 1.2(4)
C7 C3 C4 C5 . -173.8(2)
C3 C4 C5 C6 . -2.2(4)
C3 C4 C5 C8 . 169.8(2)
C4 C5 C6 C1 . 2.1(4)
C8 C5 C6 C1 . -169.8(2)
C2 C1 C6 C5 . -1.1(4)
N C1 C6 C5 . 175.6(2)
Co O1 C7 O2 2_667 3.9(4)
Co O1 C7 C3 2_667 -171.81(17)
C2 C3 C7 O2 . -152.1(3)
C4 C3 C7 O2 . 22.9(4)
C2 C3 C7 O1 . 23.9(4)
C4 C3 C7 O1 . -161.1(2)
Co O4 C8 O3 2_666 -4.7(2)
Co O4 C8 C5 2_666 171.5(2)
Co O3 C8 O4 2_666 4.8(3)
Co O3 C8 C5 2_666 -171.5(2)
C6 C5 C8 O4 . -27.7(4)
C4 C5 C8 O4 . 160.3(2)
C6 C5 C8 O3 . 148.5(3)
C4 C5 C8 O3 . -23.4(4)
