#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/04/2220428.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_2220428
loop_
_publ_author_name
'Qi, Xu-Liang'
_publ_section_title
;
 Poly[(3,5-dinitrobenzoato)-μ₃-triazolato-cobalt(II)]
;
_journal_coeditor_code           BT2826
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m47
_journal_paper_doi               10.1107/S160053680804155X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C2 H2 N3) (C7 H3 N2 O6)]'
_chemical_formula_sum            'C9 H5 Co N5 O6'
_chemical_formula_weight         338.11
_chemical_name_systematic
;
Poly[(3,5-dinitrobenzoato)-μ₃-triazolato-cobalt(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.326(2)
_cell_length_b                   9.4043(19)
_cell_length_c                   10.696(2)
_cell_measurement_reflns_used    8661
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.38
_cell_volume                     1139.0(4)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10929
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_T_max  0.8605
_exptl_absorpt_correction_T_min  0.8124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0259
_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)+(0.0193P)²+0.8847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                2256
_reflns_number_total             2602
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2826.cif
_cod_data_source_block           I
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 '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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220428
_cod_database_fobs_code          2220428
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C C1 -0.01347(15) 0.35028(19) 0.25548(18) 0.0159(4) Uani d . 1 . .
H H1 -0.0595 0.3768 0.3226 0.019 Uiso calc R 1 . .
C C2 0.10642(16) 0.24145(19) 0.14215(18) 0.0176(4) Uani d . 1 . .
H H2 0.1617 0.1761 0.1145 0.021 Uiso calc R 1 . .
C C3 0.32087(15) 0.02322(19) 0.30024(19) 0.0187(4) Uani d . 1 . .
C C4 0.45442(15) 0.03032(19) 0.29392(19) 0.0174(4) Uani d . 1 . .
C C5 0.51022(16) -0.0334(2) 0.19406(19) 0.0186(4) Uani d . 1 . .
H H5 0.4668 -0.0830 0.1335 0.022 Uiso calc R 1 . .
C C6 0.52033(16) 0.1050(2) 0.38296(19) 0.0181(4) Uani d . 1 . .
H H6 0.4838 0.1486 0.4499 0.022 Uiso calc R 1 . .
C C7 0.64177(16) 0.1134(2) 0.37020(19) 0.0185(4) Uani d . 1 . .
C C8 0.70035(16) 0.0510(2) 0.27338(19) 0.0199(4) Uani d . 1 . .
H H8 0.7819 0.0574 0.2668 0.024 Uiso calc R 1 . .
C C9 0.63179(16) -0.0217(2) 0.18643(19) 0.0195(4) Uani d . 1 . .
Co Co1 0.10473(2) 0.09672(2) 0.39456(2) 0.01158(8) Uani d . 1 . .
N N1 0.05927(13) 0.23721(15) 0.25698(14) 0.0148(3) Uani d . 1 . .
N N2 0.06612(12) 0.34762(16) 0.07340(14) 0.0142(3) Uani d . 1 . .
N N3 -0.01218(12) 0.41947(15) 0.14790(14) 0.0140(3) Uani d . 1 . .
N N4 0.69050(14) -0.08206(18) 0.07799(17) 0.0236(4) Uani d . 1 . .
N N5 0.71165(14) 0.19524(18) 0.46234(16) 0.0217(4) Uani d . 1 . .
O O1 0.27667(11) 0.08348(14) 0.39657(14) 0.0209(3) Uani d . 1 . .
O O2 0.26354(12) -0.03470(16) 0.21590(14) 0.0270(3) Uani d . 1 . .
O O3 0.79840(13) -0.0720(2) 0.07570(16) 0.0399(4) Uani d . 1 . .
O O4 0.63013(13) -0.13889(16) -0.00391(14) 0.0277(3) Uani d . 1 . .
O O5 0.65828(13) 0.25969(17) 0.54211(16) 0.0339(4) Uani d . 1 . .
O O6 0.81961(12) 0.19449(16) 0.45430(15) 0.0296(3) 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 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'
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'
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
N3 C1 N1 . . 112.41(16) ?
N3 C1 H1 . . 123.8 ?
N1 C1 H1 . . 123.8 ?
N2 C2 N1 . . 113.05(16) ?
N2 C2 H2 . . 123.5 ?
N1 C2 H2 . . 123.5 ?
O2 C3 O1 . . 125.11(17) ?
O2 C3 C4 . . 119.94(18) ?
O1 C3 C4 . . 114.94(17) ?
C6 C4 C5 . . 119.94(17) ?
C6 C4 C3 . . 120.92(17) ?
C5 C4 C3 . . 119.07(17) ?
C9 C5 C4 . . 118.70(18) ?
C9 C5 H5 . . 120.7 ?
C4 C5 H5 . . 120.7 ?
C7 C6 C4 . . 118.76(18) ?
C7 C6 H6 . . 120.6 ?
C4 C6 H6 . . 120.6 ?
C8 C7 C6 . . 123.08(18) ?
C8 C7 N5 . . 117.89(17) ?
C6 C7 N5 . . 119.01(18) ?
C7 C8 C9 . . 116.48(17) ?
C7 C8 H8 . . 121.8 ?
C9 C8 H8 . . 121.8 ?
C8 C9 C5 . . 123.05(18) ?
C8 C9 N4 . . 117.87(16) ?
C5 C9 N4 . . 118.99(18) ?
O1 Co1 N3 . 2_545 117.64(6) ?
O1 Co1 N1 . . 106.65(6) ?
N3 Co1 N1 2_545 . 104.57(6) ?
O1 Co1 N2 . 4_566 103.88(7) ?
N3 Co1 N2 2_545 4_566 107.62(6) ?
N1 Co1 N2 . 4_566 117.09(6) ?
C1 N1 C2 . . 102.70(15) ?
C1 N1 Co1 . . 131.85(13) ?
C2 N1 Co1 . . 125.30(12) ?
C2 N2 N3 . . 105.55(15) ?
C2 N2 Co1 . 4_565 129.80(12) ?
N3 N2 Co1 . 4_565 124.66(11) ?
C1 N3 N2 . . 106.29(14) ?
C1 N3 Co1 . 2 125.99(12) ?
N2 N3 Co1 . 2 127.71(12) ?
O4 N4 O3 . . 124.17(18) ?
O4 N4 C9 . . 118.73(16) ?
O3 N4 C9 . . 117.10(17) ?
O5 N5 O6 . . 124.19(18) ?
O5 N5 C7 . . 117.56(16) ?
O6 N5 C7 . . 118.25(17) ?
C3 O1 Co1 . . 115.13(12) ?
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
C1 N3 . 1.322(2) ?
C1 N1 . 1.345(2) ?
C1 H1 . 0.9300 ?
C2 N2 . 1.316(2) ?
C2 N1 . 1.350(2) ?
C2 H2 . 0.9300 ?
C3 O2 . 1.228(2) ?
C3 O1 . 1.287(2) ?
C3 C4 . 1.517(2) ?
C4 C6 . 1.388(3) ?
C4 C5 . 1.389(3) ?
C5 C9 . 1.385(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.387(3) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.373(3) ?
C7 N5 . 1.469(3) ?
C8 C9 . 1.380(3) ?
C8 H8 . 0.9300 ?
C9 N4 . 1.464(3) ?
Co1 O1 . 1.9510(13) ?
Co1 N3 2_545 2.0158(15) ?
Co1 N1 . 2.0356(16) ?
Co1 N2 4_566 2.0396(16) ?
N2 N3 . 1.381(2) ?
N2 Co1 4_565 2.0396(16) ?
N3 Co1 2 2.0158(15) ?
N4 O4 . 1.223(2) ?
N4 O3 . 1.227(2) ?
N5 O5 . 1.218(2) ?
N5 O6 . 1.228(2) ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 C3 C4 C6 . . . . 174.83(18) ?
O1 C3 C4 C6 . . . . -3.9(3) ?
O2 C3 C4 C5 . . . . -2.1(3) ?
O1 C3 C4 C5 . . . . 179.20(17) ?
C6 C4 C5 C9 . . . . 0.6(3) ?
C3 C4 C5 C9 . . . . 177.53(16) ?
C5 C4 C6 C7 . . . . -0.4(3) ?
C3 C4 C6 C7 . . . . -177.31(17) ?
C4 C6 C7 C8 . . . . -0.1(3) ?
C4 C6 C7 N5 . . . . 178.47(17) ?
C6 C7 C8 C9 . . . . 0.4(3) ?
N5 C7 C8 C9 . . . . -178.19(16) ?
C7 C8 C9 C5 . . . . -0.2(3) ?
C7 C8 C9 N4 . . . . 176.34(17) ?
C4 C5 C9 C8 . . . . -0.3(3) ?
C4 C5 C9 N4 . . . . -176.77(17) ?
N3 C1 N1 C2 . . . . 0.2(2) ?
N3 C1 N1 Co1 . . . . 175.77(12) ?
N2 C2 N1 C1 . . . . -0.5(2) ?
N2 C2 N1 Co1 . . . . -176.45(12) ?
O1 Co1 N1 C1 . . . . -131.24(16) ?
N3 Co1 N1 C1 2_545 . . . 103.46(16) ?
N2 Co1 N1 C1 4_566 . . . -15.50(18) ?
O1 Co1 N1 C2 . . . . 43.46(16) ?
N3 Co1 N1 C2 2_545 . . . -81.85(15) ?
N2 Co1 N1 C2 4_566 . . . 159.19(14) ?
N1 C2 N2 N3 . . . . 0.6(2) ?
N1 C2 N2 Co1 . . . 4_565 -179.28(12) ?
N1 C1 N3 N2 . . . . 0.1(2) ?
N1 C1 N3 Co1 . . . 2 -178.75(11) ?
C2 N2 N3 C1 . . . . -0.41(18) ?
Co1 N2 N3 C1 4_565 . . . 179.45(12) ?
C2 N2 N3 Co1 . . . 2 178.44(12) ?
Co1 N2 N3 Co1 4_565 . . 2 -1.7(2) ?
C8 C9 N4 O4 . . . . -175.39(17) ?
C5 C9 N4 O4 . . . . 1.3(3) ?
C8 C9 N4 O3 . . . . 4.7(3) ?
C5 C9 N4 O3 . . . . -178.66(18) ?
C8 C7 N5 O5 . . . . 174.23(18) ?
C6 C7 N5 O5 . . . . -4.4(3) ?
C8 C7 N5 O6 . . . . -5.8(3) ?
C6 C7 N5 O6 . . . . 175.59(17) ?
O2 C3 O1 Co1 . . . . -6.3(2) ?
C4 C3 O1 Co1 . . . . 172.33(11) ?
N3 Co1 O1 C3 2_545 . . . 48.42(14) ?
N1 Co1 O1 C3 . . . . -68.51(13) ?
N2 Co1 O1 C3 4_566 . . . 167.19(12) ?
