#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/14/2211430.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_2211430
loop_
_publ_author_name
'Guang-Gang Gao'
'Bo Liu'
'Chuan-Bi Li'
'Guang-Bo Che'
_publ_section_title
;
 Tetraaquabis(isonicotinamide-κN)cobalt(II) terephthalate
 dihydrate
;
_journal_coeditor_code           HB2199
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3357
_journal_page_last               m3358
_journal_paper_doi               10.1107/S1600536806047763
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Co (C6 H6 N2 O )2 (H2 O )4 ] (C8 H4 O4 ) , 2H2 O'
_chemical_formula_moiety         'C12 H20 Co N4 O6, C8 H4 O4, 2(H2 O)'
_chemical_formula_sum            'C20 H28 Co N4 O12'
_chemical_formula_weight         575.39
_chemical_name_systematic
;
Tetraaqua(diisonicotinamide)cobalt(II) terephthalate dihydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.270(2)
_cell_angle_beta                 103.908(2)
_cell_angle_gamma                106.532(2)
_cell_formula_units_Z            1
_cell_length_a                   6.4962(8)
_cell_length_b                   9.7585(12)
_cell_length_c                   11.0145(14)
_cell_measurement_reflns_used    6347
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      1.80
_cell_volume                     607.06(13)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω and φ'
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3427
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             299
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0357
_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)+(0.0537P)²+0.1097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                2091
_reflns_number_total             2329
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2199.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2211430
_cod_database_fobs_code          2211430
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 Co1 0.5000 0.5000 0.5000 0.03491(15) Uani d S 1
O O1 0.2464(3) 1.17044(19) 0.64681(19) 0.0587(5) Uani d . 1
O O2 0.2047(2) 0.59417(17) 0.78812(16) 0.0485(4) Uani d . 1
O O3 0.5672(3) 0.63155(18) 0.88307(16) 0.0482(4) Uani d . 1
O O1w 0.7446(2) 0.58526(15) 0.42219(14) 0.0390(3) Uani d . 1
H H1w 0.7918 0.6794 0.4317 0.047 Uiso d R 1
H H2w 0.7991 0.5261 0.3808 0.047 Uiso d R 1
O O2w 0.2449(2) 0.43736(17) 0.31225(14) 0.0444(4) Uani d . 1
H H3w 0.3003 0.4224 0.2479 0.053 Uiso d R 1
H H4w 0.0913 0.4115 0.2826 0.053 Uiso d R 1
O O3w 0.9223(3) 0.6579(2) 0.0985(2) 0.0758(6) Uani d . 1
H H5w 0.8653 0.5884 0.1370 0.159(19) Uiso d R 1
H H6w 0.8038 0.6579 0.0407 0.100(12) Uiso d R 1
N N1 0.4897(2) 0.72550(14) 0.57358(13) 0.0368(4) Uani d . 1
N N2 0.6010(2) 1.28402(14) 0.80159(13) 0.0504(5) Uani d . 1
H H1n 0.7387 1.2778 0.8450 0.060 Uiso d R 1
H H2n 0.5698 1.3690 0.8269 0.060 Uiso d R 1
C C1 0.6764(3) 0.8524(2) 0.6503(2) 0.0393(5) Uani d . 1
H H1A 0.8171 0.8422 0.6735 0.047 Uiso calc R 1
C C2 0.6702(3) 0.9965(2) 0.6963(2) 0.0389(5) Uani d . 1
H H2A 0.8037 1.0805 0.7493 0.047 Uiso calc R 1
C C3 0.4619(3) 1.0142(2) 0.66245(19) 0.0340(4) Uani d . 1
C C4 0.4298(4) 1.1642(2) 0.7040(2) 0.0410(5) Uani d . 1
C C5 0.2710(4) 0.8859(2) 0.5814(2) 0.0420(5) Uani d . 1
H H5A 0.1292 0.8939 0.5543 0.050 Uiso calc R 1
C C6 0.2911(4) 0.7461(2) 0.5408(2) 0.0444(5) Uani d . 1
H H6A 0.1594 0.6608 0.4876 0.053 Uiso calc R 1
C C7 0.4059(4) 0.6791(2) 0.8652(2) 0.0380(5) Uani d . 1
C C8 0.4540(3) 0.8449(2) 0.93672(19) 0.0346(4) Uani d . 1
C C9 0.2790(4) 0.9004(2) 0.9280(2) 0.0432(5) Uani d . 1
H H9A 0.1291 0.8333 0.8795 0.052 Uiso calc R 1
C C10 0.3236(4) 1.0532(2) 0.9900(2) 0.0428(5) Uani d . 1
H H10A 0.2040 1.0884 0.9827 0.051 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O1w Co1 O1w . 2_666 180.0 n
O1w Co1 O2w . . 89.18(6) n
O1w Co1 O2w 2_666 . 90.82(6) n
O1w Co1 O2w . 2_666 90.82(6) n
O1w Co1 O2w 2_666 2_666 89.18(6) n
O2w Co1 O2w . 2_666 180.0 n
O1w Co1 N1 . 2_666 90.60(5) n
O1w Co1 N1 2_666 2_666 89.40(5) n
O2w Co1 N1 . 2_666 86.68(5) n
O2w Co1 N1 2_666 2_666 93.32(5) n
O1w Co1 N1 . . 89.40(5) n
O1w Co1 N1 2_666 . 90.60(5) n
O2w Co1 N1 . . 93.32(5) n
O2w Co1 N1 2_666 . 86.68(5) n
N1 Co1 N1 2_666 . 180.0 n
Co1 O1w H1w . . 120.3 n
Co1 O1w H2w . . 119.7 n
H1w O1w H2w . . 120.0 n
Co1 O2w H3w . . 110.8 n
Co1 O2w H4w . . 135.6 n
H3w O2w H4w . . 113.0 n
H5w O3w H6w . . 106.2 n
C6 N1 C1 . . 116.07(15) n
C6 N1 Co1 . . 120.24(12) n
C1 N1 Co1 . . 123.67(11) n
C4 N2 H1n . . 122.5 n
C4 N2 H2n . . 114.9 n
H1n N2 H2n . . 122.3 n
N1 C1 C2 . . 123.72(18) n
N1 C1 H1A . . 118.1 n
C2 C1 H1A . . 118.1 n
C1 C2 C3 . . 119.00(19) n
C1 C2 H2A . . 120.5 n
C3 C2 H2A . . 120.5 n
C5 C3 C2 . . 117.75(18) n
C5 C3 C4 . . 117.39(18) n
C2 C3 C4 . . 124.83(19) n
O1 C4 N2 . . 123.20(19) n
O1 C4 C3 . . 118.46(19) n
N2 C4 C3 . . 118.34(18) n
C6 C5 C3 . . 119.68(19) n
C6 C5 H5A . . 120.2 n
C3 C5 H5A . . 120.2 n
N1 C6 C5 . . 123.75(18) n
N1 C6 H6A . . 118.1 n
C5 C6 H6A . . 118.1 n
O3 C7 O2 . . 122.94(19) n
O3 C7 C8 . . 118.85(18) n
O2 C7 C8 . . 118.21(18) n
C9 C8 C10 . 2_677 118.56(19) n
C9 C8 C7 . . 120.97(18) n
C10 C8 C7 2_677 . 120.45(19) n
C10 C9 C8 . . 121.0(2) n
C10 C9 H9A . . 119.5 n
C8 C9 H9A . . 119.5 n
C9 C10 C8 . 2_677 120.4(2) n
C9 C10 H10A . . 119.8 n
C8 C10 H10A 2_677 . 119.8 n
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
Co1 O1w . 2.0564(14) y
Co1 O2w . 2.1230(14) y
Co1 N1 . 2.1620(13) y
Co1 O1w 2_666 2.0564(14) n
Co1 O2w 2_666 2.1230(14) n
Co1 N1 2_666 2.1620(13) n
O1 C4 . 1.233(3) n
C7 O2 . 1.263(2) y
C7 O3 . 1.256(3) y
O1w H1w . 0.8500 n
O1w H2w . 0.8501 n
O2w H3w . 0.8675 n
O2w H4w . 0.9065 n
O3w H5w . 0.9275 n
O3w H6w . 0.8733 n
N1 C6 . 1.340(2) n
N1 C1 . 1.349(2) n
N2 C4 . 1.335(2) n
N2 H1n . 0.9344 n
N2 H2n . 0.8988 n
C1 C2 . 1.378(3) n
C1 H1A . 0.9300 n
C2 C3 . 1.387(3) n
C2 H2A . 0.9300 n
C3 C5 . 1.377(3) n
C3 C4 . 1.505(3) n
C5 C6 . 1.373(3) n
C5 H5A . 0.9300 n
C6 H6A . 0.9300 n
C7 C8 . 1.503(3) n
C8 C9 . 1.385(3) n
C8 C10 2_677 1.388(3) n
C9 C10 . 1.378(3) n
C9 H9A . 0.9300 n
C10 H10A . 0.9300 n
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
N2 H1n O3w 2_776 0.93 2.00 2.856(2) 152
O1w H1w O1 2_676 0.85 1.93 2.676(2) 146
O1w H2w O2 2_666 0.85 1.91 2.664(2) 147
O2w H3w O3 2_666 0.87 1.88 2.746(2) 172
O2w H4w O2 2_566 0.91 1.87 2.757(2) 165
O3w H5w O2 2_666 0.93 2.13 3.041(3) 166
O3w H6w O3 1_554 0.87 1.92 2.780(2) 167
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_4
_geom_torsion
_geom_torsion_publ_flag
O1w Co1 N1 C6 . . 125.32(15) n
O1w Co1 N1 C6 2_666 . -54.68(15) n
O2w Co1 N1 C6 . . 36.18(16) n
O2w Co1 N1 C6 2_666 . -143.82(16) n
O1w Co1 N1 C1 . . -52.96(15) n
O1w Co1 N1 C1 2_666 . 127.04(15) n
O2w Co1 N1 C1 . . -142.10(15) n
O2w Co1 N1 C1 2_666 . 37.90(15) n
C6 N1 C1 C2 . . 1.1(3) n
Co1 N1 C1 C2 . . 179.40(16) n
N1 C1 C2 C3 . . -0.2(3) n
C1 C2 C3 C5 . . -1.4(3) n
C1 C2 C3 C4 . . -179.3(2) n
C5 C3 C4 O1 . . -12.1(3) n
C2 C3 C4 O1 . . 165.8(2) n
C5 C3 C4 N2 . . 167.58(18) n
C2 C3 C4 N2 . . -14.5(3) n
C2 C3 C5 C6 . . 2.0(3) n
C4 C3 C5 C6 . . -179.9(2) n
C1 N1 C6 C5 . . -0.3(3) n
Co1 N1 C6 C5 . . -178.76(18) n
C3 C5 C6 N1 . . -1.2(4) n
O3 C7 C8 C9 . . -175.22(19) n
O2 C7 C8 C9 . . 5.7(3) n
O3 C7 C8 C10 . 2_677 6.6(3) n
O2 C7 C8 C10 . 2_677 -172.5(2) n
C10 C8 C9 C10 2_677 . 0.3(4) n
C7 C8 C9 C10 . . -177.9(2) n
C8 C9 C10 C8 . 2_677 -0.3(4) n
