#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/26/8102678.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_8102678
loop_
_publ_author_name
'Yi-Fang Deng'
'Xiong-Wen Tan'
'Dai-Zhi Kuang'
'Man-Sheng Chen'
_publ_section_title
;
 Crystal structure of
 diaquabis(3,5-bis(isonicotinamido)benzoato)cobalt(II) tetrahydrate,
 Co(H2O)2(C19H13N4O4)2 · 4H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              301
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C38 H38 Co N8 O14'
_chemical_formula_weight         889.69
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.0310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8712(19)
_cell_length_b                   10.6324(11)
_cell_length_c                   21.773(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3976.3(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10478
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.9412
_exptl_absorpt_correction_T_min  0.9136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3909
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0709
_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)+(0.0922P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                2839
_reflns_number_total             3909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2940.cff
_cod_data_source_block           1
_cod_database_code               8102678
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.5000 0.24450(6) 1.2500 0.0363(3) Uani 1 2 d SU . .
C1 C 0.3609(2) 0.3378(4) 1.14799(17) 0.0327(9) Uani 1 1 d . . .
C2 C 0.3345(2) 0.3615(3) 1.07659(17) 0.0291(8) Uani 1 1 d . . .
C3 C 0.3562(2) 0.2793(3) 1.03542(18) 0.0308(9) Uani 1 1 d . . .
H3 H 0.3864 0.2094 1.0518 0.037 Uiso 1 1 calc R . .
C4 C 0.3335(2) 0.2995(3) 0.97001(18) 0.0307(8) Uani 1 1 d . . .
C5 C 0.2887(2) 0.4032(3) 0.94539(17) 0.0352(9) Uani 1 1 d . . .
H5 H 0.2737 0.4186 0.9016 0.042 Uiso 1 1 calc R . .
C6 C 0.2664(2) 0.4844(4) 0.98733(18) 0.0348(9) Uani 1 1 d . . .
C7 C 0.2885(2) 0.4645(3) 1.05204(17) 0.0324(9) Uani 1 1 d . . .
H7 H 0.2728 0.5197 1.0792 0.039 Uiso 1 1 calc R . .
C8 C 0.3512(2) 0.2139(4) 0.86924(18) 0.0339(9) Uani 1 1 d . . .
C9 C 0.3828(2) 0.1018(3) 0.84251(18) 0.0329(9) Uani 1 1 d . . .
C10 C 0.4382(2) 0.0236(4) 0.87913(18) 0.0435(11) Uani 1 1 d . . .
H10 H 0.4562 0.0361 0.9230 0.052 Uiso 1 1 calc R . .
C11 C 0.4670(3) -0.0740(4) 0.85073(19) 0.0482(11) Uani 1 1 d . . .
H11 H 0.5048 -0.1256 0.8766 0.058 Uiso 1 1 calc R . .
C12 C 0.3897(3) -0.0226(4) 0.75414(19) 0.0495(12) Uani 1 1 d . . .
H12 H 0.3718 -0.0380 0.7105 0.059 Uiso 1 1 calc R . .
C13 C 0.3580(3) 0.0778(4) 0.77834(19) 0.0514(12) Uani 1 1 d . . .
H13 H 0.3204 0.1282 0.7515 0.062 Uiso 1 1 calc R . .
C14 C 0.1479(3) 0.6082(4) 0.96693(18) 0.0408(10) Uani 1 1 d . . .
C15 C 0.1042(2) 0.7185(3) 0.9316(2) 0.0396(10) Uani 1 1 d . . .
C16 C 0.1065(3) 0.7480(4) 0.8707(2) 0.0492(11) Uani 1 1 d . . .
H16 H 0.1374 0.7023 0.8506 0.059 Uiso 1 1 calc R . .
C17 C 0.0614(3) 0.8482(5) 0.8398(2) 0.0585(13) Uani 1 1 d . . .
H17 H 0.0628 0.8676 0.7985 0.070 Uiso 1 1 calc R . .
C18 C 0.0159(3) 0.8867(4) 0.9243(3) 0.0575(13) Uani 1 1 d . . .
H18 H -0.0152 0.9343 0.9433 0.069 Uiso 1 1 calc R . .
C19 C 0.0574(3) 0.7906(4) 0.9587(2) 0.0498(11) Uani 1 1 d . . .
H19 H 0.0543 0.7736 0.9999 0.060 Uiso 1 1 calc R . .
N1 N 0.44411(19) -0.0987(3) 0.78892(14) 0.0351(8) Uani 1 1 d . . .
N2 N 0.35551(18) 0.2064(3) 0.93152(14) 0.0341(8) Uani 1 1 d . . .
H2 H 0.3736 0.1373 0.9504 0.041 Uiso 1 1 calc R . .
N3 N 0.0169(2) 0.9170(4) 0.8655(2) 0.0588(11) Uani 1 1 d . . .
N4 N 0.21866(19) 0.5888(3) 0.95977(15) 0.0396(8) Uani 1 1 d . . .
H4 H 0.2365 0.6418 0.9375 0.047 Uiso 1 1 calc R . .
O1 O 0.33318(17) 0.4060(3) 1.18298(13) 0.0460(8) Uani 1 1 d . . .
O2 O 0.40954(16) 0.2521(2) 1.16668(12) 0.0386(7) Uani 1 1 d . . .
O3 O 0.32569(19) 0.3049(3) 0.83588(13) 0.0540(8) Uani 1 1 d . . .
O4 O 0.11742(18) 0.5412(3) 0.99950(15) 0.0544(8) Uani 1 1 d . . .
O1W O 0.4404(2) 0.3781(3) 1.29372(17) 0.0943(15) Uani 1 1 d U . .
H1WB H 0.4060 0.4170 1.2653 0.113 Uiso 1 1 d R . .
H1WA H 0.4726 0.4314 1.3153 0.113 Uiso 1 1 d R . .
O2W O 0.27345(18) 0.6317(3) 0.20655(12) 0.0752(11) Uani 1 1 d . . .
H2WA H 0.2944 0.5614 0.2029 0.090 Uiso 1 1 d R . .
H2WB H 0.2874 0.6573 0.2450 0.090 Uiso 1 1 d R . .
O3W O 0.19371(18) 0.8089(3) 0.12375(12) 0.1279(19) Uani 1 1 d RU . .
H3WA H 0.1859 0.7300 0.1220 0.153 Uiso 1 1 d R . .
H3WB H 0.2049 0.8114 0.1643 0.153 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'
Co Co 0.3494 0.9721 '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'
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
O2 Co1 O2 175.52(14) . 2_657 ?
O2 Co1 N1 91.04(11) . 5_657 ?
O2 Co1 N1 92.20(12) 2_657 5_657 ?
O2 Co1 N1 92.20(12) . 6_556 ?
O2 Co1 N1 91.04(11) 2_657 6_556 ?
N1 Co1 N1 87.24(17) 5_657 6_556 ?
O2 Co1 O1W 87.05(12) . 2_657 ?
O2 Co1 O1W 89.99(11) 2_657 2_657 ?
N1 Co1 O1W 87.77(15) 5_657 2_657 ?
N1 Co1 O1W 174.93(14) 6_556 2_657 ?
O2 Co1 O1W 89.99(11) . . ?
O2 Co1 O1W 87.05(12) 2_657 . ?
N1 Co1 O1W 174.93(14) 5_657 . ?
N1 Co1 O1W 87.77(15) 6_556 . ?
O1W Co1 O1W 97.2(2) 2_657 . ?
O2 C1 O1 125.7(3) . . ?
O2 C1 C2 116.6(3) . . ?
O1 C1 C2 117.7(3) . . ?
C3 C2 C7 119.5(3) . . ?
C3 C2 C1 119.7(3) . . ?
C7 C2 C1 120.7(3) . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 N2 123.6(3) . . ?
C3 C4 N2 116.6(3) . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C7 C6 C5 121.7(3) . . ?
C7 C6 N4 121.4(3) . . ?
C5 C6 N4 116.9(3) . . ?
C6 C7 C2 119.4(3) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
O3 C8 N2 123.8(4) . . ?
O3 C8 C9 121.1(4) . . ?
N2 C8 C9 115.0(3) . . ?
C10 C9 C13 117.4(4) . . ?
C10 C9 C8 123.0(4) . . ?
C13 C9 C8 119.6(3) . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
N1 C11 C10 123.9(4) . . ?
N1 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
N1 C12 C13 124.5(4) . . ?
N1 C12 H12 117.8 . . ?
C13 C12 H12 117.8 . . ?
C9 C13 C12 118.9(4) . . ?
C9 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
O4 C14 N4 124.2(4) . . ?
O4 C14 C15 119.8(4) . . ?
N4 C14 C15 116.0(4) . . ?
C16 C15 C19 118.0(4) . . ?
C16 C15 C14 121.6(4) . . ?
C19 C15 C14 120.4(4) . . ?
C15 C16 C17 118.2(4) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
N3 C17 C16 124.0(5) . . ?
N3 C17 H17 118.0 . . ?
C16 C17 H17 118.0 . . ?
N3 C18 C19 124.4(5) . . ?
N3 C18 H18 117.8 . . ?
C19 C18 H18 117.8 . . ?
C18 C19 C15 118.9(5) . . ?
C18 C19 H19 120.5 . . ?
C15 C19 H19 120.5 . . ?
C11 N1 C12 115.6(4) . . ?
C11 N1 Co1 120.0(3) . 5_657 ?
C12 N1 Co1 124.2(3) . 5_657 ?
C8 N2 C4 127.4(3) . . ?
C8 N2 H2 116.3 . . ?
C4 N2 H2 116.3 . . ?
C17 N3 C18 116.5(4) . . ?
C14 N4 C6 123.2(3) . . ?
C14 N4 H4 118.4 . . ?
C6 N4 H4 118.4 . . ?
C1 O2 Co1 128.3(2) . . ?
Co1 O1W H1WB 110.3 . . ?
Co1 O1W H1WA 110.1 . . ?
H1WB O1W H1WA 108.7 . . ?
H2WA O2W H2WB 111.0 . . ?
H3WA O3W H3WB 93.8 . . ?
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 O2 2.072(3) . ?
Co1 O2 2.072(3) 2_657 ?
Co1 N1 2.142(3) 5_657 ?
Co1 N1 2.142(3) 6_556 ?
Co1 O1W 2.149(4) 2_657 ?
Co1 O1W 2.149(3) . ?
C1 O2 1.247(4) . ?
C1 O1 1.250(4) . ?
C1 C2 1.516(5) . ?
C2 C3 1.382(5) . ?
C2 C7 1.385(5) . ?
C3 C4 1.386(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(5) . ?
C4 N2 1.421(5) . ?
C5 C6 1.392(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.371(5) . ?
C6 N4 1.427(5) . ?
C7 H7 0.9300 . ?
C8 O3 1.221(4) . ?
C8 N2 1.339(5) . ?
C8 C9 1.502(5) . ?
C9 C10 1.368(5) . ?
C9 C13 1.368(5) . ?
C10 C11 1.379(6) . ?
C10 H10 0.9300 . ?
C11 N1 1.320(5) . ?
C11 H11 0.9300 . ?
C12 N1 1.329(5) . ?
C12 C13 1.379(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O4 1.233(5) . ?
C14 N4 1.332(5) . ?
C14 C15 1.499(5) . ?
C15 C16 1.374(6) . ?
C15 C19 1.382(6) . ?
C16 C17 1.391(6) . ?
C16 H16 0.9300 . ?
C17 N3 1.314(6) . ?
C17 H17 0.9300 . ?
C18 N3 1.326(6) . ?
C18 C19 1.360(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
N1 Co1 2.142(3) 5_657 ?
N2 H2 0.8600 . ?
N4 H4 0.8600 . ?
O1W H1WB 0.8501 . ?
O1W H1WA 0.8500 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8499 . ?
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
O2 C1 C2 C3 8.5(5) . . . . ?
O1 C1 C2 C3 -172.3(3) . . . . ?
O2 C1 C2 C7 -171.7(3) . . . . ?
O1 C1 C2 C7 7.5(5) . . . . ?
C7 C2 C3 C4 1.0(6) . . . . ?
C1 C2 C3 C4 -179.3(3) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C2 C3 C4 N2 -177.0(3) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
N2 C4 C5 C6 175.9(3) . . . . ?
C4 C5 C6 C7 0.8(6) . . . . ?
C4 C5 C6 N4 -178.7(3) . . . . ?
C5 C6 C7 C2 0.2(6) . . . . ?
N4 C6 C7 C2 179.7(3) . . . . ?
C3 C2 C7 C6 -1.1(5) . . . . ?
C1 C2 C7 C6 179.1(3) . . . . ?
O3 C8 C9 C10 152.9(4) . . . . ?
N2 C8 C9 C10 -25.4(6) . . . . ?
O3 C8 C9 C13 -24.6(6) . . . . ?
N2 C8 C9 C13 157.1(4) . . . . ?
C13 C9 C10 C11 0.6(6) . . . . ?
C8 C9 C10 C11 -177.0(4) . . . . ?
C9 C10 C11 N1 -0.4(7) . . . . ?
C10 C9 C13 C12 -0.2(6) . . . . ?
C8 C9 C13 C12 177.5(4) . . . . ?
N1 C12 C13 C9 -0.6(7) . . . . ?
O4 C14 C15 C16 -139.5(5) . . . . ?
N4 C14 C15 C16 39.6(6) . . . . ?
O4 C14 C15 C19 37.7(6) . . . . ?
N4 C14 C15 C19 -143.1(4) . . . . ?
C19 C15 C16 C17 -0.3(7) . . . . ?
C14 C15 C16 C17 177.0(4) . . . . ?
C15 C16 C17 N3 0.4(7) . . . . ?
N3 C18 C19 C15 0.1(7) . . . . ?
C16 C15 C19 C18 0.1(7) . . . . ?
C14 C15 C19 C18 -177.3(4) . . . . ?
C10 C11 N1 C12 -0.3(7) . . . . ?
C10 C11 N1 Co1 175.3(3) . . . 5_657 ?
C13 C12 N1 C11 0.8(7) . . . . ?
C13 C12 N1 Co1 -174.6(3) . . . 5_657 ?
O3 C8 N2 C4 -1.2(6) . . . . ?
C9 C8 N2 C4 177.0(3) . . . . ?
C5 C4 N2 C8 14.3(6) . . . . ?
C3 C4 N2 C8 -168.8(4) . . . . ?
C16 C17 N3 C18 -0.2(7) . . . . ?
C19 C18 N3 C17 0.0(7) . . . . ?
O4 C14 N4 C6 2.5(6) . . . . ?
C15 C14 N4 C6 -176.6(3) . . . . ?
C7 C6 N4 C14 -59.0(5) . . . . ?
C5 C6 N4 C14 120.5(4) . . . . ?
O1 C1 O2 Co1 -34.3(6) . . . . ?
C2 C1 O2 Co1 144.9(3) . . . . ?
O2 Co1 O2 C1 -25.8(3) 2_657 . . . ?
N1 Co1 O2 C1 -162.2(3) 5_657 . . . ?
N1 Co1 O2 C1 110.6(3) 6_556 . . . ?
O1W Co1 O2 C1 -74.5(3) 2_657 . . . ?
O1W Co1 O2 C1 22.8(4) . . . . ?
