#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/40/4314043.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_4314043
loop_
_publ_author_name
'Hao-Ling Sun'
'Song Gao'
'Bao-Qing Ma'
'Gang Su'
_publ_section_title
;
 Long-Range Ferromagnetic Ordering in Two-Dimensional Coordination
 Polymers Co[N(CN)2]2(L) [L = Pyrazine Dioxide (pzdo) and 2-Methyl
 Pyrazine Dioxide (mpdo)] with Dual μ- and μ3-[N(CN)2] Bridges
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5399
_journal_page_last               5404
_journal_paper_doi               10.1021/ic034202i
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C9 H6 Co N8 O2'
_chemical_formula_weight         317.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 105.7790(70)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.5391(40)
_cell_length_b                   9.6065(7)
_cell_length_c                   7.5001(6)
_cell_measurement_reflns_used    7070
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     1146.7(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10568
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2616
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0385
_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)+(0.0556P)²+1.6261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                2206
_reflns_number_total             2616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034202isi20030504_031345_2.cif
_cod_data_source_block           2-Codcampdo
_cod_original_cell_volume        1146.73(5)
_cod_original_formula_sum        'C9 H6 Co1 N8 O2'
_cod_database_code               4314043
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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 0.0000 0.13632(8) 0.0000 0.01612(16) Uani 1 2 d S . .
Co2 Co 0.0000 0.63419(9) 0.5000 0.01877(16) Uani 1 2 d S . .
O1 O 0.12978(15) 0.1420(4) 0.0827(3) 0.0257(5) Uani 1 1 d . . .
O2 O 0.3185(2) -0.3014(4) 0.3471(5) 0.0443(9) Uani 1 1 d . . .
N1 N 0.1748(2) 0.0305(4) 0.1481(5) 0.0269(7) Uani 1 1 d . . .
N2 N 0.2738(3) -0.1934(4) 0.2854(5) 0.0317(8) Uani 1 1 d . . .
N3 N -0.0032(3) 0.2871(4) 0.2072(5) 0.0257(9) Uani 1 1 d . . .
N4 N 0.0000 0.4067(5) 0.5000 0.0236(13) Uani 1 2 d S . .
N5 N 0.0000 0.8633(5) 0.5000 0.0271(14) Uani 1 2 d S . .
N6 N -0.0039(3) 0.9821(4) 0.2059(5) 0.0258(9) Uani 1 1 d . . .
N7 N -0.0933(2) 0.6368(6) 0.2461(4) 0.0318(7) Uani 1 1 d . . .
N8 N -0.1419(3) 0.5751(6) -0.0801(5) 0.0564(15) Uani 1 1 d . . .
N9 N -0.0861(2) 0.6343(6) -0.3402(4) 0.0309(7) Uani 1 1 d . . .
C1 C 0.1909(3) -0.0032(5) 0.3276(5) 0.0274(9) Uani 1 1 d . . .
H1 H 0.1679 0.0505 0.4047 0.033 Uiso 1 1 calc R . .
C2 C 0.2403(3) -0.1143(6) 0.4002(7) 0.0298(12) Uani 1 1 d . . .
C3 C 0.2573(4) -0.1543(7) 0.5976(7) 0.0428(15) Uani 1 1 d . . .
H3A H 0.2930 -0.2349 0.6211 0.064 Uiso 1 1 calc R . .
H3B H 0.2053 -0.1752 0.6253 0.064 Uiso 1 1 calc R . .
H3C H 0.2847 -0.0787 0.6743 0.064 Uiso 1 1 calc R . .
C4 C 0.2590(3) -0.1547(5) 0.1042(6) 0.0315(10) Uani 1 1 d . . .
H4 H 0.2834 -0.2051 0.0266 0.038 Uiso 1 1 calc R . .
C5 C 0.2092(3) -0.0442(5) 0.0353(6) 0.0302(9) Uani 1 1 d . . .
H5 H 0.1989 -0.0201 -0.0890 0.036 Uiso 1 1 calc R . .
C6 C -0.0007(3) 0.3366(4) 0.3462(7) 0.0204(9) Uani 1 1 d . . .
C7 C -0.0029(3) 0.9327(5) 0.3471(6) 0.0208(9) Uani 1 1 d . . .
C8 C -0.1118(3) 0.6135(6) 0.0906(5) 0.0351(12) Uani 1 1 d . . .
C9 C -0.1086(3) 0.6120(6) -0.2107(5) 0.0343(12) Uani 1 1 d . . .
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'
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
O1 Co1 O1 177.0(2) . 2 ?
O1 Co1 N3 88.35(15) . 2 ?
O1 Co1 N3 89.59(15) 2 2 ?
O1 Co1 N3 89.59(15) . . ?
O1 Co1 N3 88.35(15) 2 . ?
N3 Co1 N3 94.6(2) 2 . ?
O1 Co1 N6 90.14(14) . 2_545 ?
O1 Co1 N6 91.95(15) 2 2_545 ?
N3 Co1 N6 86.18(11) 2 2_545 ?
N3 Co1 N6 179.19(19) . 2_545 ?
O1 Co1 N6 91.95(14) . 1_545 ?
O1 Co1 N6 90.14(14) 2 1_545 ?
N3 Co1 N6 179.19(19) 2 1_545 ?
N3 Co1 N6 86.18(11) . 1_545 ?
N6 Co1 N6 93.1(2) 2_545 1_545 ?
N9 Co2 N9 180.0(3) 2 1_556 ?
N9 Co2 N7 94.16(12) 2 2_556 ?
N9 Co2 N7 85.84(12) 1_556 2_556 ?
N9 Co2 N7 85.84(12) 2 . ?
N9 Co2 N7 94.16(12) 1_556 . ?
N7 Co2 N7 178.6(3) 2_556 . ?
N9 Co2 N4 90.02(15) 2 . ?
N9 Co2 N4 90.02(15) 1_556 . ?
N7 Co2 N4 90.68(16) 2_556 . ?
N7 Co2 N4 90.68(16) . . ?
N9 Co2 N5 89.98(15) 2 . ?
N9 Co2 N5 89.98(15) 1_556 . ?
N7 Co2 N5 89.32(16) 2_556 . ?
N7 Co2 N5 89.32(16) . . ?
N4 Co2 N5 180.000(1) . . ?
N1 O1 Co1 121.6(3) . . ?
O1 N1 C1 120.4(3) . . ?
O1 N1 C5 119.3(3) . . ?
C1 N1 C5 120.1(4) . . ?
O2 N2 C4 120.6(4) . . ?
O2 N2 C2 120.8(4) . . ?
C4 N2 C2 118.7(4) . . ?
C6 N3 Co1 161.7(4) . . ?
C6 N4 C6 119.3(5) . 2_556 ?
C6 N4 Co2 120.4(3) . . ?
C6 N4 Co2 120.4(3) 2_556 . ?
C7 N5 C7 119.2(5) 2_556 . ?
C7 N5 Co2 120.4(3) 2_556 . ?
C7 N5 Co2 120.4(3) . . ?
C7 N6 Co1 160.6(4) . 1_565 ?
C8 N7 Co2 148.1(4) . . ?
C8 N8 C9 122.7(4) . . ?
C9 N9 Co2 155.3(4) . 1_554 ?
N1 C1 C2 121.6(4) . . ?
C1 C2 N2 118.9(4) . . ?
C1 C2 C3 122.2(4) . . ?
N2 C2 C3 118.9(4) . . ?
C5 C4 N2 121.2(4) . . ?
N1 C5 C4 119.5(4) . . ?
N3 C6 N4 174.2(5) . . ?
N6 C7 N5 173.7(5) . . ?
N7 C8 N8 171.1(6) . . ?
N9 C9 N8 171.7(5) . . ?
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 O1 2.067(2) . ?
Co1 O1 2.067(2) 2 ?
Co1 N3 2.136(4) 2 ?
Co1 N3 2.136(4) . ?
Co1 N6 2.153(4) 2_545 ?
Co1 N6 2.153(4) 1_545 ?
Co2 N9 2.096(3) 2 ?
Co2 N9 2.096(3) 1_556 ?
Co2 N7 2.100(3) 2_556 ?
Co2 N7 2.100(3) . ?
Co2 N4 2.185(5) . ?
Co2 N5 2.201(5) . ?
O1 N1 1.321(5) . ?
O2 N2 1.285(5) . ?
N1 C1 1.339(5) . ?
N1 C5 1.347(6) . ?
N2 C4 1.365(5) . ?
N2 C2 1.373(6) . ?
N3 C6 1.136(5) . ?
N4 C6 1.333(5) . ?
N4 C6 1.333(5) 2_556 ?
N5 C7 1.316(5) 2_556 ?
N5 C7 1.316(5) . ?
N6 C7 1.157(6) . ?
N6 Co1 2.153(4) 1_565 ?
N7 C8 1.144(5) . ?
N8 C8 1.295(6) . ?
N8 C9 1.298(6) . ?
N9 C9 1.150(5) . ?
N9 Co2 2.096(3) 1_554 ?
C1 C2 1.364(7) . ?
C2 C3 1.481(5) . ?
C4 C5 1.357(6) . ?
