#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/54/2005429.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_2005429
loop_
_publ_author_name
'Sharma, R. P.'
'Bhasin, K. K.'
'Tiekink, E. R. T.'
_publ_section_title
;
 Sodium
 Dinitritobis(pyrazine-2-carboxylato-N,O)cobaltate(III)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2140
_journal_page_last               2141
_journal_paper_doi               10.1107/S0108270195009322
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H6 Co N6 Na O8'
_chemical_formula_weight         420.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                99.81(2)
_cell_angle_beta                 112.84(2)
_cell_angle_gamma                99.81(2)
_cell_formula_units_Z            1
_cell_length_a                   7.238(2)
_cell_length_b                   8.881(2)
_cell_length_c                   6.140(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      4.0
_cell_volume                     346.05(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC6R'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  3.02
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1723
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        -3
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stuart, 1983)'
_exptl_absorpt_process_details   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_description       plate
_exptl_crystal_F_000             210.00
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.791
_refine_ls_goodness_of_fit_obs   1.791
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_obs          0.0339
_refine_ls_shift/esd_max         0.0015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma; w = 1/\s^2^(F)'
_refine_ls_wR_factor_all         0.0263
_refine_ls_wR_factor_obs         0.0283
_reflns_number_observed          1596
_reflns_number_total             1596
_cod_data_source_file            ta1045.cif
_cod_data_source_block           Sharma
_cod_original_cell_volume        346.00(10)
_cod_original_formula_sum        'C10 H6 Co N6 Na1 O8'
_cod_database_code               2005429
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co 0.0184(2) 0.0146(2) 0.0164(2) 0.00240(10) 0.00640(10) 0.00500(10)
Na 0.0259(6) 0.0220(6) 0.0261(6) 0.0046(5) 0.0078(5) 0.0064(5)
O(1) 0.0218(7) 0.0205(7) 0.0193(7) 0.0024(5) 0.0057(6) 0.0082(5)
O(2) 0.0346(9) 0.0324(9) 0.0346(9) 0.0007(7) 0.0080(7) 0.0217(7)
O(3) 0.0455(10) 0.0213(8) 0.0343(9) 0.0112(7) 0.0182(8) 0.0044(6)
O(4) 0.0389(9) 0.0374(9) 0.0459(10) 0.0104(7) 0.0284(8) 0.0093(8)
N(1) 0.0202(8) 0.0168(7) 0.0187(8) 0.0047(6) 0.0080(6) 0.0043(6)
N(4) 0.0226(8) 0.0234(9) 0.0279(9) 0.0042(7) 0.0071(7) 0.0042(7)
N(5) 0.0246(9) 0.0229(9) 0.0202(8) 0.0061(7) 0.0077(7) 0.0044(7)
C(2) 0.0224(9) 0.0178(9) 0.0211(9) 0.0060(7) 0.0088(8) 0.0068(7)
C(3) 0.0260(10) 0.0207(10) 0.0260(10) 0.0029(8) 0.0089(9) 0.0077(8)
C(5) 0.0260(10) 0.0270(10) 0.0198(10) 0.0078(8) 0.0045(8) 0.0056(8)
C(6) 0.0246(10) 0.0231(10) 0.0203(9) 0.0073(8) 0.0077(8) 0.0078(8)
C(7) 0.0231(10) 0.0209(9) 0.0215(9) 0.0045(7) 0.0086(8) 0.0077(8)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Co 0 0 0 0.01702(9) Uij
Na 0 0.5 0.5 0.0261(3) Uij
O(1) -0.0076(2) 0.1272(1) -0.2189(2) 0.0216(3) Uij
O(2) 0.1741(2) 0.3488(2) -0.2415(3) 0.0356(4) Uij
O(3) -0.0965(2) 0.2744(2) 0.1629(3) 0.0335(4) Uij
O(4) -0.2798(3) 0.0656(2) 0.1866(3) 0.0377(5) Uij
N(1) 0.2578(2) 0.1464(2) 0.2184(3) 0.0188(4) Uij
N(4) 0.6354(3) 0.3716(2) 0.4624(3) 0.0265(4) Uij
N(5) -0.1442(3) 0.1279(2) 0.1347(3) 0.0235(4) Uij
C(2) 0.3133(3) 0.2565(2) 0.1140(3) 0.0203(5) Uij
C(3) 0.5022(3) 0.3670(2) 0.2374(4) 0.0251(5) Uij
C(5) 0.5744(3) 0.2656(2) 0.5667(4) 0.0262(5) Uij
C(6) 0.3851(3) 0.1509(2) 0.4467(3) 0.0229(5) Uij
C(7) 0.1504(3) 0.2469(2) -0.1361(3) 0.0221(5) Uij
H(3) 0.5398 0.4443 0.1575 0.0301 Uij
H(5) 0.6654 0.2683 0.7329 0.0314 Uij
H(6) 0.3464 0.0752 0.5282 0.0275 Uij
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002 'International Tables'
H 0.000 0.000 'International Tables'
N 0.006 0.003 'International Tables'
O 0.011 0.006 'International Tables'
Co 0.349 0.972 'International Tables'
Na 0.036 0.025 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 1 -1
-1 0 -1
1 -2 -2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) Co O(1) 180.0 no
O(1) Co N(1) 85.85(6) yes
O(1) Co N(5) 89.77(6) yes
O(1) Co N(1) 94.15(6) no
O(1) Co N(5) 90.23(6) no
N(1) Co N(1) 180.0 no
N(1) Co N(5) 89.84(7) yes
N(1) Co N(5) 90.16(7) no
N(5) Co N(5) 180.0 no
O(2) Na O(2) 180.0 no
O(2) Na O(3) 86.91(5) no
O(2) Na O(3) 93.09(5) no
O(2) Na N(4) 94.89(5) no
O(2) Na N(4) 85.11(5) no
O(3) Na O(3) 180.0 no
O(3) Na N(4) 81.64(5) no
O(3) Na N(4) 98.36(5) no
N(4) Na N(4) 180.0 no
Co O(1) C(7) 114.30(10) yes
Co N(1) C(2) 111.50(10) yes
Co N(1) C(6) 129.70(10) yes
C(2) N(1) C(6) 118.8(2) yes
C(3) N(4) C(5) 116.5(2) yes
Co N(5) O(3) 118.60(10) yes
Co N(5) O(4) 120.60(10) yes
O(3) N(5) O(4) 120.9(2) yes
N(1) C(2) C(3) 120.2(2) yes
N(1) C(2) C(7) 113.9(2) yes
C(3) C(2) C(7) 125.8(2) yes
N(4) C(3) C(2) 122.4(2) yes
N(4) C(5) C(6) 122.7(2) yes
N(1) C(6) C(5) 119.3(2) yes
O(1) C(7) O(2) 125.6(2) yes
O(1) C(7) C(2) 114.1(2) yes
O(2) C(7) C(2) 120.3(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co O(1) 1.8890(10) yes
Co N(1) 1.899(2) yes
Co N(5) 1.954(2) yes
Na O(2) 2.3790(10) no
Na O(3) 2.4030(10) no
Na N(4) 2.594(2) no
O(1) C(7) 1.283(2) yes
O(2) C(7) 1.225(2) yes
O(3) N(5) 1.251(2) yes
O(4) N(5) 1.220(2) yes
N(1) C(2) 1.344(2) yes
N(1) C(6) 1.335(2) yes
N(4) C(3) 1.331(3) yes
N(4) C(5) 1.332(3) yes
C(2) C(3) 1.376(3) yes
C(2) C(7) 1.507(3) yes
C(5) C(6) 1.394(3) yes
