#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:29:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179143 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/04/4310428.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_4310428
loop_
_publ_author_name
'V. R. Pedireddi'
'Sunil Varughese'
_publ_section_title
;
 Solvent-Dependent Coordination Polymers: Cobalt Complexes of
 3,5-Dinitrobenzoic Acid and 3,5-Dinitro-4-methylbenzoic Acid with
 4,4'-Bipyrdine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              450
_journal_page_last               457
_journal_paper_doi               10.1021/ic0349499
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         2(C8H5N2O6):(C10H8N2):Co:2(C2H6SO)
_chemical_formula_sum            'C30 H18 Co N6 O16 S2'
_chemical_formula_weight         841.55
_chemical_name_common
;
Cobalt(II) complex of Dinitrotoluic acid with 4,4'-Bipyridine
;
_chemical_name_systematic        ?
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 97.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.025(5)
_cell_length_b                   15.139(4)
_cell_length_c                   11.443(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1893.7(12)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (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, APEX CCD area detector'
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7728
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.641
_exptl_crystal_colour            pale-pink
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             854
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0061(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0962P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                1972
_reflns_number_total             2726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0349499si20030808_105644_4.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        1893.8(12)
_cod_database_code               4310428
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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 0.7500 0.32492(5) 0.2500 0.0270(3) Uani 1 2 d S . .
O17B O 0.8845(3) 0.2278(2) 0.2691(3) 0.0355(8) Uani 1 1 d . . .
O3 O 0.8887(3) 0.4245(2) 0.2715(3) 0.0385(8) Uani 1 1 d . . .
O17A O 1.0613(3) 0.3021(2) 0.2942(4) 0.0545(10) Uani 1 1 d . . .
C17 C 0.9990(4) 0.2334(3) 0.2943(4) 0.0349(11) Uani 1 1 d . . .
C14 C 1.1882(4) -0.0113(3) 0.4128(4) 0.0447(13) Uani 1 1 d . . .
C16 C 1.0059(4) 0.0672(3) 0.3176(4) 0.0389(12) Uani 1 1 d . . .
H16 H 0.9245 0.0642 0.2843 0.047 Uiso 1 1 calc R . .
N15 N 1.0007(5) -0.0930(3) 0.3292(4) 0.0575(13) Uani 1 1 d . . .
C11 C 1.0648(4) 0.1476(3) 0.3305(4) 0.0346(11) Uani 1 1 d . . .
N13 N 1.3669(4) 0.0842(3) 0.4891(4) 0.0530(12) Uani 1 1 d . . .
C13 C 1.2420(4) 0.0728(3) 0.4251(4) 0.0415(13) Uani 1 1 d . . .
C12 C 1.1856(4) 0.1493(3) 0.3811(4) 0.0375(12) Uani 1 1 d . . .
H12 H 1.2289 0.2021 0.3854 0.045 Uiso 1 1 calc R . .
O15B O 0.8986(5) -0.0964(3) 0.3557(4) 0.0910(16) Uani 1 1 d . . .
C15 C 1.0688(4) -0.0092(3) 0.3546(4) 0.0387(12) Uani 1 1 d . . .
O13B O 1.4296(4) 0.1424(3) 0.4571(4) 0.0775(14) Uani 1 1 d . . .
O15A O 1.0492(4) -0.1514(3) 0.2792(5) 0.0910(16) Uani 1 1 d . . .
O13A O 1.3962(4) 0.0378(3) 0.5748(4) 0.0854(14) Uani 1 1 d . . .
C18 C 1.2484(5) -0.0959(4) 0.4592(6) 0.0712(19) Uani 1 1 d . . .
H18C H 1.3298 -0.0836 0.4961 0.107 Uiso 1 1 calc R . .
H18B H 1.2518 -0.1364 0.3951 0.107 Uiso 1 1 calc R . .
H18A H 1.2019 -0.1217 0.5158 0.107 Uiso 1 1 calc R . .
N21 N 0.7505(3) 0.3272(2) 0.4400(3) 0.0317(9) Uani 1 1 d . . .
C24 C 0.7496(4) 0.3282(3) 0.6852(4) 0.0291(10) Uani 1 1 d . . .
C22 C 0.6502(4) 0.3062(3) 0.4886(4) 0.0326(11) Uani 1 1 d . . .
H22 H 0.5797 0.2905 0.4393 0.039 Uiso 1 1 calc R . .
C23A C 0.8543(4) 0.3491(3) 0.6342(4) 0.0408(13) Uani 1 1 d . . .
H23A H 0.9265 0.3637 0.6817 0.049 Uiso 1 1 calc R . .
C22A C 0.8504(4) 0.3481(3) 0.5140(4) 0.0422(13) Uani 1 1 d . . .
H22A H 0.9212 0.3627 0.4822 0.051 Uiso 1 1 calc R . .
C23 C 0.6469(4) 0.3070(3) 0.6088(4) 0.0328(11) Uani 1 1 d . . .
H23 H 0.5746 0.2929 0.6383 0.039 Uiso 1 1 calc R . .
S1A S 0.33864(18) 0.37055(14) 0.55131(19) 0.0535(9) Uani 0.697(6) 1 d P . .
O1 O 0.4001(4) 0.4247(3) 0.6514(4) 0.088(2) Uani 1.047(13) 1 d P . .
C2 C 0.3267(9) 0.4331(7) 0.4193(8) 0.137(4) Uani 1 1 d . . .
C1A C 0.1798(11) 0.369(2) 0.5726(16) 0.149(14) Uani 0.78(4) 1 d P . .
S1 S 0.2686(9) 0.4169(6) 0.5626(7) 0.109(4) Uiso 0.303(6) 1 d P . .
C1 C 0.222(4) 0.306(2) 0.609(3) 0.068(15) Uiso 0.22(4) 1 d P . .
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'
S S 0.1246 0.1234 '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
O17B Co1 O17B 89.96(17) 2_655 . ?
O17B Co1 O3 179.42(11) 2_655 . ?
O17B Co1 O3 89.84(12) . . ?
O17B Co1 O3 89.83(12) 2_655 2_655 ?
O17B Co1 O3 179.42(11) . 2_655 ?
O3 Co1 O3 90.37(17) . 2_655 ?
O17B Co1 N21 89.81(13) 2_655 2_655 ?
O17B Co1 N21 91.47(13) . 2_655 ?
O3 Co1 N21 90.73(13) . 2_655 ?
O3 Co1 N21 87.99(13) 2_655 2_655 ?
O17B Co1 N21 91.47(13) 2_655 . ?
O17B Co1 N21 89.81(13) . . ?
O3 Co1 N21 87.99(13) . . ?
O3 Co1 N21 90.73(13) 2_655 . ?
N21 Co1 N21 178.2(2) 2_655 . ?
C17 O17B Co1 130.9(3) . . ?
O17A C17 O17B 126.3(4) . . ?
O17A C17 C11 118.0(4) . . ?
O17B C17 C11 115.6(4) . . ?
C15 C14 C13 112.8(4) . . ?
C15 C14 C18 122.1(5) . . ?
C13 C14 C18 125.1(5) . . ?
C11 C16 C15 119.6(4) . . ?
O15B N15 O15A 124.7(5) . . ?
O15B N15 C15 117.0(5) . . ?
O15A N15 C15 118.2(5) . . ?
C16 C11 C12 118.4(4) . . ?
C16 C11 C17 121.6(4) . . ?
C12 C11 C17 119.9(4) . . ?
O13B N13 O13A 124.4(5) . . ?
O13B N13 C13 117.8(4) . . ?
O13A N13 C13 117.6(5) . . ?
C12 C13 C14 124.1(4) . . ?
C12 C13 N13 115.4(5) . . ?
C14 C13 N13 120.5(4) . . ?
C13 C12 C11 120.2(5) . . ?
C16 C15 C14 124.6(5) . . ?
C16 C15 N15 115.7(4) . . ?
C14 C15 N15 119.8(4) . . ?
C22A N21 C22 116.7(4) . . ?
C22A N21 Co1 122.2(3) . . ?
C22 N21 Co1 121.1(3) . . ?
C23 C24 C23A 116.3(4) . . ?
C23 C24 C24 122.3(5) . 2_656 ?
C23A C24 C24 121.4(5) . 2_656 ?
N21 C22 C23 122.8(4) . . ?
C22A C23A C24 119.8(4) . . ?
N21 C22A C23A 123.7(4) . . ?
C24 C23 C22 120.6(4) . . ?
S1 S1A O1 79.0(5) . . ?
S1 S1A C2 77.1(6) . . ?
O1 S1A C2 109.6(4) . . ?
S1 S1A C1A 41.8(11) . . ?
O1 S1A C1A 104.6(5) . . ?
C2 S1A C1A 98.9(11) . . ?
S1 S1A C1 75.6(16) . . ?
O1 S1A C1 107.0(12) . . ?
C2 S1A C1 128.4(15) . . ?
C1A S1A C1 36.4(10) . . ?
S1A O1 S1 38.9(3) . . ?
S1A C2 S1 34.0(4) . . ?
C1 C1A S1 104(2) . . ?
C1 C1A S1A 72.1(19) . . ?
S1 C1A S1A 35.2(6) . . ?
S1A S1 C1A 103.1(16) . . ?
S1A S1 O1 62.1(5) . . ?
C1A S1 O1 128.7(15) . . ?
S1A S1 C2 68.9(6) . . ?
C1A S1 C2 122.0(10) . . ?
O1 S1 C2 99.0(6) . . ?
S1A S1 C1 70.6(16) . . ?
C1A S1 C1 36.1(11) . . ?
O1 S1 C1 98.2(15) . . ?
C2 S1 C1 120.8(13) . . ?
C1A C1 S1A 71.5(19) . . ?
C1A C1 S1 40.2(14) . . ?
S1A C1 S1 33.8(7) . . ?
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 O17B 2.080(3) 2_655 ?
Co1 O17B 2.080(3) . ?
Co1 O3 2.139(3) . ?
Co1 O3 2.139(3) 2_655 ?
Co1 N21 2.174(4) 2_655 ?
Co1 N21 2.174(4) . ?
O17B C17 1.261(5) . ?
O17A C17 1.246(6) . ?
C17 C11 1.519(6) . ?
C14 C15 1.395(7) . ?
C14 C13 1.404(7) . ?
C14 C18 1.508(7) . ?
C16 C11 1.379(7) . ?
C16 C15 1.386(6) . ?
N15 O15B 1.205(6) . ?
N15 O15A 1.215(6) . ?
N15 C15 1.483(7) . ?
C11 C12 1.381(6) . ?
N13 O13B 1.206(6) . ?
N13 O13A 1.215(6) . ?
N13 C13 1.484(6) . ?
C13 C12 1.377(7) . ?
N21 C22A 1.337(6) . ?
N21 C22 1.339(6) . ?
C24 C23 1.376(6) . ?
C24 C23A 1.396(6) . ?
C24 C24 1.481(8) 2_656 ?
C22 C23 1.380(6) . ?
C23A C22A 1.371(6) . ?
S1A S1 1.064(10) . ?
S1A O1 1.496(4) . ?
S1A C2 1.773(10) . ?
S1A C1A 1.800(11) . ?
S1A C1 1.81(4) . ?
O1 S1 1.662(10) . ?
C2 S1 1.853(12) . ?
C1A C1 1.13(3) . ?
C1A S1 1.231(19) . ?
S1 C1 1.85(4) . ?
