#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/93/2229340.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_2229340
loop_
_publ_author_name
'Castillo, Oscar'
'Luque, Antonio'
'De la Pinta, Noelia'
'Román, Pascual'
_publ_section_title
;
 [Bis(2-pyridyl)amine-N,N'](nitrato-O,O')cobalt(II)
 nitrate. Corrigendum
;
_journal_coeditor_code           BT9068
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              e15
_journal_paper_doi               10.1107/S1600536810050798
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C O3) (C10 H9 N3)2] N O3'
_chemical_formula_moiety         'C21 H18 Co N6 O3 +, N O3 -'
_chemical_formula_sum            'C21 H18 Co N7 O6'
_chemical_formula_weight         523.35
_chemical_name_systematic
;
[Bis(2-pyridyl)amine-κ²N,N'](carbonato-
κ²O,O')cobalt(III) nitrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.94(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.191(3)
_cell_length_b                   7.3080(10)
_cell_length_c                   17.843(5)
_cell_measurement_reflns_used    14084
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      2.45
_cell_volume                     2165.9(8)
_computing_cell_refinement       'IPDS software (Stoe & Cie, 1998)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS software (Stoe & Cie, 1998)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max .99
_diffrn_measurement_device       'image-plate area-detector'
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detection'
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0479
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14084
_diffrn_reflns_theta_full        25.82
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    .849
_exptl_absorpt_correction_T_max  .934
_exptl_absorpt_correction_T_min  .815
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Stoe & Cie, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      1.620(10)
_exptl_crystal_density_method
'flotation in a mixture of carbon tetrachloride and bromoform'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .08
_refine_diff_density_max         .372
_refine_diff_density_min         -.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.819
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.819
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0477P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                2598
_reflns_number_total             4037
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt9068.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229340
_cod_database_fobs_code          2229340
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.208061(17) 0.99837(6) 0.017580(17) 0.02336(10) Uani d . 1 . .
O O1 0.23991(9) 1.2048(3) 0.08392(10) 0.0312(4) Uani d . 1 . .
O O2 0.12415(9) 1.1761(3) 0.00121(10) 0.0303(4) Uani d . 1 . .
O O3 0.14776(12) 1.4292(3) 0.07612(14) 0.0527(6) Uani d . 1 . .
C C1 0.16896(15) 1.2835(4) 0.05558(16) 0.0334(6) Uani d . 1 . .
N N11 0.16489(11) 0.8897(3) 0.09726(11) 0.0272(5) Uani d . 1 . .
N N17 0.04511(11) 0.8079(3) 0.00592(11) 0.0292(5) Uani d . 1 . .
H H17 -0.0038 0.7780 -0.0020 0.035 Uiso d . 1 . .
N N19 0.14971(11) 0.8210(3) -0.05761(11) 0.0264(5) Uani d . 1 . .
N N21 0.30490(11) 0.8520(3) 0.04848(11) 0.0263(5) Uani d . 1 . .
N N27 0.38277(11) 1.1071(3) 0.03429(12) 0.0296(5) Uani d . 1 . .
H H27 0.4362 1.1583 0.0483 0.050 Uiso d . 1 . .
N N29 0.25563(11) 1.1244(3) -0.05511(11) 0.0259(5) Uani d . 1 . .
C C12 0.20818(16) 0.8977(5) 0.17273(14) 0.0368(7) Uani d . 1 . .
H H12 0.2618 0.9338 0.1836 0.044 Uiso calc R 1 . .
C C13 0.17653(18) 0.8552(5) 0.23277(16) 0.0475(8) Uani d . 1 . .
H H13 0.2080 0.8596 0.2836 0.057 Uiso calc R 1 . .
C C14 0.09590(18) 0.8048(5) 0.21652(17) 0.0476(8) Uani d . 1 . .
H H14 0.0723 0.7798 0.2568 0.057 Uiso calc R 1 . .
C C15 0.05152(16) 0.7923(4) 0.14141(16) 0.0388(7) Uani d . 1 . .
H H15 -0.0025 0.7588 0.1299 0.047 Uiso calc R 1 . .
C C16 0.08865(14) 0.8307(4) 0.08200(14) 0.0286(6) Uani d . 1 . .
C C18 0.07418(14) 0.7711(4) -0.05744(14) 0.0270(6) Uani d . 1 . .
C C22 0.30150(15) 0.6729(4) 0.06686(15) 0.0310(6) Uani d . 1 . .
H H22 0.2517 0.6149 0.0551 0.037 Uiso calc R 1 . .
C C23 0.36824(16) 0.5742(4) 0.10194(15) 0.0360(7) Uani d . 1 . .
H H23 0.3643 0.4505 0.1126 0.043 Uiso calc R 1 . .
C C24 0.44253(16) 0.6626(4) 0.12152(16) 0.0371(7) Uani d . 1 . .
H H24 0.4885 0.6006 0.1486 0.045 Uiso calc R 1 . .
C C25 0.44716(15) 0.8400(4) 0.10075(15) 0.0368(7) Uani d . 1 . .
H H25 0.4966 0.8999 0.1128 0.044 Uiso calc R 1 . .
C C26 0.37755(14) 0.9325(4) 0.06117(14) 0.0257(6) Uani d . 1 . .
C C28 0.33230(13) 1.1815(4) -0.03170(14) 0.0262(6) Uani d . 1 . .
C C110 0.17778(16) 0.7693(4) -0.11929(15) 0.0337(7) Uani d . 1 . .
H H110 0.2309 0.7958 -0.1184 0.040 Uiso calc R 1 . .
C C111 0.13110(17) 0.6804(4) -0.18228(15) 0.0403(7) Uani d . 1 . .
H H111 0.1518 0.6489 -0.2238 0.048 Uiso calc R 1 . .
C C112 0.05219(18) 0.6379(5) -0.18306(16) 0.0459(8) Uani d . 1 . .
H H112 0.0189 0.5799 -0.2259 0.055 Uiso calc R 1 . .
C C113 0.02388(16) 0.6817(4) -0.12057(16) 0.0402(7) Uani d . 1 . .
H H113 -0.0286 0.6522 -0.1201 0.048 Uiso calc R 1 . .
C C210 0.21007(15) 1.1863(4) -0.12503(14) 0.0333(7) Uani d . 1 . .
H H210 0.1570 1.1467 -0.1422 0.040 Uiso calc R 1 . .
C C211 0.23921(17) 1.3034(5) -0.17036(15) 0.0408(7) Uani d . 1 . .
H H211 0.2082 1.3357 -0.2194 0.049 Uiso calc R 1 . .
C C212 0.31612(17) 1.3739(4) -0.14214(16) 0.0414(7) Uani d . 1 . .
H H212 0.3358 1.4613 -0.1705 0.050 Uiso calc R 1 . .
C C213 0.36287(15) 1.3141(4) -0.07247(15) 0.0343(6) Uani d . 1 . .
H H213 0.4143 1.3612 -0.0526 0.041 Uiso calc R 1 . .
O O4 0.53958(14) 0.2616(4) 0.07243(14) 0.0776(9) Uani d . 1 . .
O O5 0.55625(16) 0.2594(5) 0.19487(16) 0.0915(10) Uani d . 1 . .
O O6 0.63851(15) 0.1193(4) 0.14682(14) 0.0788(9) Uani d . 1 . .
N N1 0.57871(13) 0.2135(4) 0.13843(14) 0.0422(6) Uani 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 .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co .3494 .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
O2 Co1 O1 . . 68.99(8) ?
O2 Co1 N11 . . 88.49(8) ?
O1 Co1 N11 . . 88.37(8) ?
O2 Co1 N21 . . 168.88(8) ?
O1 Co1 N21 . . 99.89(8) ?
N11 Co1 N21 . . 91.64(9) ?
O2 Co1 N29 . . 90.39(8) ?
O1 Co1 N29 . . 86.35(8) ?
N11 Co1 N29 . . 174.65(9) ?
N21 Co1 N29 . . 88.44(9) ?
O2 Co1 N19 . . 96.48(8) ?
O1 Co1 N19 . . 165.44(8) ?
N11 Co1 N19 . . 90.35(9) ?
N21 Co1 N19 . . 94.64(9) ?
N29 Co1 N19 . . 94.97(9) ?
O2 Co1 C1 . . 34.55(8) ?
O1 Co1 C1 . . 34.45(8) ?
N11 Co1 C1 . . 87.67(9) ?
N21 Co1 C1 . . 134.34(9) ?
N29 Co1 C1 . . 88.45(9) ?
N19 Co1 C1 . . 131.01(9) ?
C1 O1 Co1 . . 91.03(15) ?
C1 O2 Co1 . . 91.00(15) ?
O3 C1 O1 . . 125.8(3) ?
O3 C1 O2 . . 125.2(3) ?
O1 C1 O2 . . 109.0(2) ?
O3 C1 Co1 . . 178.6(2) ?
O1 C1 Co1 . . 54.52(13) ?
O2 C1 Co1 . . 54.46(13) ?
C16 N11 C12 . . 118.1(2) ?
C16 N11 Co1 . . 121.55(17) ?
C12 N11 Co1 . . 119.59(17) ?
C18 N17 C16 . . 127.72(19) ?
C18 N17 H17 . . 111.6 ?
C16 N17 H17 . . 117.4 ?
C18 N19 C110 . . 117.9(2) ?
C18 N19 Co1 . . 120.23(17) ?
C110 N19 Co1 . . 120.91(17) ?
C26 N21 C22 . . 118.5(2) ?
C26 N21 Co1 . . 119.95(18) ?
C22 N21 Co1 . . 121.02(16) ?
C26 N27 C28 . . 125.4(2) ?
C26 N27 H27 . . 114.4 ?
C28 N27 H27 . . 114.6 ?
C28 N29 C210 . . 117.8(2) ?
C28 N29 Co1 . . 119.33(16) ?
C210 N29 Co1 . . 121.81(16) ?
C13 C12 N11 . . 122.9(3) ?
C13 C12 H12 . . 118.6 ?
N11 C12 H12 . . 118.6 ?
C12 C13 C14 . . 118.5(3) ?
C12 C13 H13 . . 120.8 ?
C14 C13 H13 . . 120.8 ?
C15 C14 C13 . . 119.9(3) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C14 C15 C16 . . 118.8(2) ?
C14 C15 H15 . . 120.6 ?
C16 C15 H15 . . 120.6 ?
N11 C16 N17 . . 119.5(2) ?
N11 C16 C15 . . 121.6(2) ?
N17 C16 C15 . . 118.9(2) ?
N19 C18 N17 . . 120.2(2) ?
N19 C18 C113 . . 121.5(2) ?
N17 C18 C113 . . 118.4(2) ?
N21 C22 C23 . . 122.6(2) ?
N21 C22 H22 . . 118.7 ?
C23 C22 H22 . . 118.7 ?
C22 C23 C24 . . 118.6(3) ?
C22 C23 H23 . . 120.7 ?
C24 C23 H23 . . 120.7 ?
C25 C24 C23 . . 119.3(3) ?
C25 C24 H24 . . 120.4 ?
C23 C24 H24 . . 120.4 ?
C24 C25 C26 . . 119.8(3) ?
C24 C25 H25 . . 120.1 ?
C26 C25 H25 . . 120.1 ?
N21 C26 N27 . . 119.2(2) ?
N21 C26 C25 . . 120.7(3) ?
N27 C26 C25 . . 120.1(2) ?
N29 C28 N27 . . 119.6(2) ?
N29 C28 C213 . . 121.7(2) ?
N27 C28 C213 . . 118.7(2) ?
C111 C110 N19 . . 122.7(2) ?
C111 C110 H110 . . 118.6 ?
N19 C110 H110 . . 118.6 ?
C110 C111 C112 . . 118.7(3) ?
C110 C111 H111 . . 120.6 ?
C112 C111 H111 . . 120.6 ?
C113 C112 C111 . . 119.5(3) ?
C113 C112 H112 . . 120.2 ?
C111 C112 H112 . . 120.2 ?
C112 C113 C18 . . 119.5(2) ?
C112 C113 H113 . . 120.2 ?
C18 C113 H113 . . 120.2 ?
C211 C210 N29 . . 122.6(2) ?
C211 C210 H210 . . 118.7 ?
N29 C210 H210 . . 118.7 ?
C210 C211 C212 . . 118.7(3) ?
C210 C211 H211 . . 120.6 ?
C212 C211 H211 . . 120.6 ?
C213 C212 C211 . . 119.6(3) ?
C213 C212 H212 . . 120.2 ?
C211 C212 H212 . . 120.2 ?
C212 C213 C28 . . 119.0(2) ?
C212 C213 H213 . . 120.5 ?
C28 C213 H213 . . 120.5 ?
O6 N1 O5 . . 119.6(3) ?
O6 N1 O4 . . 120.7(3) ?
O5 N1 O4 . . 119.7(3) ?
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 O2 . 1.9067(18) ?
Co1 O1 . 1.9083(18) ?
Co1 N11 . 1.935(2) ?
Co1 N21 . 1.935(2) ?
Co1 N29 . 1.936(2) ?
Co1 N19 . 1.947(2) ?
Co1 C1 . 2.343(3) ?
O1 C1 . 1.325(3) ?
O2 C1 . 1.329(3) ?
O3 C1 . 1.212(3) ?
N11 C16 . 1.340(3) ?
N11 C12 . 1.362(3) ?
N17 C18 . 1.375(3) ?
N17 C16 . 1.381(3) ?
N17 H17 . 0.8447 ?
N19 C18 . 1.350(3) ?
N19 C110 . 1.364(3) ?
N21 C26 . 1.346(3) ?
N21 C22 . 1.355(4) ?
N27 C26 . 1.374(3) ?
N27 C28 . 1.381(3) ?
N27 H27 . 0.9632 ?
N29 C28 . 1.342(3) ?
N29 C210 . 1.368(3) ?
C12 C13 . 1.357(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.390(4) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.364(4) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.400(4) ?
C15 H15 . 0.9300 ?
C18 C113 . 1.393(4) ?
C22 C23 . 1.363(4) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.393(4) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.356(4) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.397(4) ?
C25 H25 . 0.9300 ?
C28 C213 . 1.394(4) ?
C110 C111 . 1.365(4) ?
C110 H110 . 0.9300 ?
C111 C112 . 1.388(4) ?
C111 H111 . 0.9300 ?
C112 C113 . 1.365(4) ?
C112 H112 . 0.9300 ?
C113 H113 . 0.9300 ?
C210 C211 . 1.359(4) ?
C210 H210 . 0.9300 ?
C211 C212 . 1.387(4) ?
C211 H211 . 0.9300 ?
C212 C213 . 1.366(4) ?
C212 H212 . 0.9300 ?
C213 H213 . 0.9300 ?
O4 N1 . 1.247(3) ?
O5 N1 . 1.215(3) ?
O6 N1 . 1.214(3) ?
