#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/90/2219049.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_2219049
loop_
_publ_author_name
'Seyed Sadjadi, Mirabdullah'
'Ebadi, Amin'
'Zare, Karim'
'Amani, Vahid'
'Khavasi, Hamid Reza'
_publ_section_title
μ-2,3,5,6-Tetra-2-pyridylpyrazine-κ³N¹,N²,N⁶:κ³N³,N⁴,N⁵-bis[(methanol-κO)(nitrato-κ²O,O')(nitrato-κO)cadmium(II)]
_journal_coeditor_code           HK2497
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1050
_journal_page_last               m1051
_journal_paper_doi               10.1107/S1600536808022320
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd2 (N O3)4 (C24 H16 N6) (C H4 O)2]'
_chemical_formula_moiety         'C26 H24 Cd2 N10 O14'
_chemical_formula_sum            'C26 H24 Cd2 N10 O14'
_chemical_formula_weight         925.37
_chemical_name_systematic
;
μ-2,3,5,6-Tetra-2-pyridylpyrazine-
κ³N¹,N²,N⁶:κ³N³,N⁴,N⁵-
bis[(methanol-\kO)(nitrato-κ²O,O')(nitrato-\kO)cadmium(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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.847(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0777(12)
_cell_length_b                   10.8949(9)
_cell_length_c                   16.690(2)
_cell_measurement_reflns_used    1543
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.24
_cell_measurement_theta_min      2.92
_cell_volume                     1646.9(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       'rotation method'
_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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4664
_diffrn_reflns_theta_full        29.84
_diffrn_reflns_theta_max         29.84
_diffrn_reflns_theta_min         2.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Shape of crystal determined optically (X-SHAPE; Stoe & Cie, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.948
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1202P)²+2.8103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                4223
_reflns_number_total             4642
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hk2497.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219049
_cod_database_fobs_code          2219049
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
Cd Cd1 0.38914(3) 0.18792(3) 0.167582(18) 0.02737(16) Uani d . 1
O O1 0.5852(4) 0.0852(3) 0.2353(3) 0.0397(8) Uani d . 1
H H1B 0.580(6) 0.001(5) 0.233(3) 0.020(11) Uiso d . 1
O O2 0.2968(5) 0.1892(3) 0.3010(3) 0.0391(9) Uani d . 1
O O3 0.4556(4) 0.3323(3) 0.2788(2) 0.0359(8) Uani d . 1
O O4 0.3358(5) 0.3363(5) 0.3875(3) 0.0502(10) Uani d . 1
O O5 0.2209(6) 0.3467(5) 0.1596(3) 0.0541(10) Uani d . 1
O O6 0.1241(9) 0.2195(8) 0.0768(8) 0.118(4) Uani d . 1
O O7 -0.0039(8) 0.3728(10) 0.1114(5) 0.115(3) Uani d . 1
N N1 0.2489(4) 0.0003(4) 0.1585(3) 0.0343(8) Uani d . 1
N N2 0.4388(4) 0.0798(3) 0.0499(2) 0.0270(7) Uani d . 1
N N3 0.5671(4) 0.2952(3) 0.0946(3) 0.0295(7) Uani d . 1
N N4 0.3612(4) 0.2867(4) 0.3234(2) 0.0288(7) Uani d . 1
N N5 0.1090(6) 0.3123(4) 0.1154(4) 0.0449(12) Uani d . 1
C C1 0.1339(6) -0.0214(5) 0.2045(4) 0.0440(12) Uani d . 1
H H1 0.1363 0.0123 0.2558 0.053 Uiso calc R 1
C C2 0.0136(6) -0.0917(6) 0.1781(4) 0.0482(14) Uani d . 1
H H2 -0.0620 -0.1068 0.2117 0.058 Uiso calc R 1
C C3 0.0071(5) -0.1392(6) 0.1013(4) 0.0465(13) Uani d . 1
H H3 -0.0750 -0.1838 0.0816 0.056 Uiso calc R 1
C C4 0.1251(5) -0.1196(5) 0.0536(3) 0.0365(10) Uani d . 1
H H4 0.1232 -0.1502 0.0016 0.044 Uiso calc R 1
C C5 0.2455(4) -0.0533(4) 0.0855(3) 0.0314(8) Uani d . 1
C C6 0.3792(4) -0.0321(4) 0.0401(3) 0.0264(8) Uani d . 1
C C7 0.5546(4) 0.1162(4) 0.0106(3) 0.0258(7) Uani d . 1
C C8 0.5956(4) 0.2482(4) 0.0224(3) 0.0279(8) Uani d . 1
C C9 0.6505(5) 0.3192(4) -0.0380(3) 0.0319(10) Uani d . 1
H H9 0.6588 0.2868 -0.0890 0.038 Uiso calc R 1
C C10 0.6926(5) 0.4390(4) -0.0209(3) 0.0361(10) Uani d . 1
H H10 0.7325 0.4875 -0.0599 0.043 Uiso calc R 1
C C11 0.6746(5) 0.4859(4) 0.0553(3) 0.0358(10) Uani d . 1
H H11 0.7062 0.5648 0.0689 0.043 Uiso calc R 1
C C12 0.6086(5) 0.4124(4) 0.1104(3) 0.0324(9) Uani d . 1
H H12 0.5920 0.4451 0.1605 0.039 Uiso calc R 1
C C13 0.7367(7) 0.1300(6) 0.2397(5) 0.0525(14) Uani d . 1
H H13A 0.7409 0.2093 0.2650 0.063 Uiso calc R 1
H H13B 0.7702 0.1366 0.1865 0.063 Uiso calc R 1
H H13C 0.7990 0.0738 0.2706 0.063 Uiso calc R 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'
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'
Cd Cd -0.8075 1.2024 '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
O5 Cd1 O1 . . 150.47(16) yes
O5 Cd1 N2 . . 119.29(16) yes
O1 Cd1 N2 . . 88.94(13) yes
O5 Cd1 N3 . . 94.10(16) yes
O1 Cd1 N3 . . 87.79(13) yes
N2 Cd1 N3 . . 69.31(13) yes
O5 Cd1 N1 . . 106.73(17) yes
O1 Cd1 N1 . . 90.37(14) yes
N2 Cd1 N1 . . 69.73(12) yes
N3 Cd1 N1 . . 139.02(13) yes
O5 Cd1 O2 . . 77.34(15) yes
O1 Cd1 O2 . . 81.82(14) yes
N2 Cd1 O2 . . 149.55(11) yes
N3 Cd1 O2 . . 138.56(14) yes
N1 Cd1 O2 . . 81.32(12) yes
O5 Cd1 O3 . . 72.18(16) yes
O1 Cd1 O3 . . 78.57(14) yes
N2 Cd1 O3 . . 152.93(12) yes
N3 Cd1 O3 . . 86.13(13) yes
N1 Cd1 O3 . . 133.44(13) yes
O2 Cd1 O3 . . 52.52(12) yes
C13 O1 Cd1 . . 123.5(3) ?
C13 O1 H1B . . 112(3) ?
Cd1 O1 H1B . . 115(4) ?
N4 O2 Cd1 . . 95.5(3) ?
N4 O3 Cd1 . . 92.9(2) ?
N5 O5 Cd1 . . 108.2(4) ?
C5 N1 C1 . . 117.6(4) ?
C5 N1 Cd1 . . 113.9(3) ?
C1 N1 Cd1 . . 122.4(3) ?
C7 N2 C6 . . 122.3(3) ?
C7 N2 Cd1 . . 117.5(3) ?
C6 N2 Cd1 . . 117.3(3) ?
C8 N3 C12 . . 117.7(4) ?
C8 N3 Cd1 . . 116.4(3) ?
C12 N3 Cd1 . . 123.4(3) ?
O4 N4 O2 . . 121.2(4) ?
O4 N4 O3 . . 120.5(4) ?
O2 N4 O3 . . 118.2(4) ?
O6 N5 O7 . . 123.2(9) ?
O6 N5 O5 . . 116.1(6) ?
O7 N5 O5 . . 120.6(8) ?
N1 C1 C2 . . 122.5(5) ?
N1 C1 H1 . . 118.8 ?
C2 C1 H1 . . 118.8 ?
C3 C2 C1 . . 119.2(5) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
C2 C3 C4 . . 119.0(5) ?
C2 C3 H3 . . 120.5 ?
C4 C3 H3 . . 120.5 ?
C5 C4 C3 . . 118.5(5) ?
C5 C4 H4 . . 120.7 ?
C3 C4 H4 . . 120.7 ?
N1 C5 C4 . . 122.8(4) ?
N1 C5 C6 . . 114.9(4) ?
C4 C5 C6 . . 122.2(4) ?
N2 C6 C7 . 3_655 118.7(3) ?
N2 C6 C5 . . 114.5(3) ?
C7 C6 C5 3_655 . 126.8(4) ?
N2 C7 C6 . 3_655 118.9(4) ?
N2 C7 C8 . . 114.7(3) ?
C6 C7 C8 3_655 . 126.3(3) ?
N3 C8 C9 . . 122.4(4) ?
N3 C8 C7 . . 114.9(3) ?
C9 C8 C7 . . 122.6(4) ?
C10 C9 C8 . . 118.9(5) ?
C10 C9 H9 . . 120.6 ?
C8 C9 H9 . . 120.6 ?
C9 C10 C11 . . 119.1(4) ?
C9 C10 H10 . . 120.4 ?
C11 C10 H10 . . 120.4 ?
C12 C11 C10 . . 118.5(4) ?
C12 C11 H11 . . 120.7 ?
C10 C11 H11 . . 120.7 ?
N3 C12 C11 . . 122.8(4) ?
N3 C12 H12 . . 118.6 ?
C11 C12 H12 . . 118.6 ?
O1 C13 H13A . . 109.5 ?
O1 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
O1 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
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
O1 Cd1 . 2.330(4) yes
O1 H1B . 0.92(5) ?
O2 Cd1 . 2.431(4) yes
O3 Cd1 . 2.476(4) yes
O5 Cd1 . 2.305(4) yes
N1 Cd1 . 2.407(4) yes
N2 Cd1 . 2.359(4) yes
N3 Cd1 . 2.393(4) yes
N4 O4 . 1.234(5) ?
N4 O2 . 1.257(5) ?
N4 O3 . 1.273(5) ?
N5 O6 . 1.211(10) ?
N5 O7 . 1.217(7) ?
N5 O5 . 1.271(8) ?
C1 N1 . 1.357(6) ?
C1 C2 . 1.382(8) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.380(9) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.393(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.385(6) ?
C4 H4 . 0.9300 ?
C5 N1 . 1.349(6) ?
C5 C6 . 1.492(5) ?
C6 N2 . 1.340(5) ?
C6 C7 3_655 1.409(5) ?
C7 N2 . 1.336(5) ?
C7 C6 3_655 1.409(5) ?
C7 C8 . 1.495(6) ?
C8 N3 . 1.350(6) ?
C8 C9 . 1.389(6) ?
C9 C10 . 1.385(6) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.390(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.387(6) ?
C11 H11 . 0.9300 ?
C12 N3 . 1.352(6) ?
C12 H12 . 0.9300 ?
C13 O1 . 1.457(7) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1B O3 2_645 0.92(5) 1.87(5) 2.788(5) 172 yes
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_4
_geom_torsion
N1 C1 C2 C3 . . -1.9(10)
C1 C2 C3 C4 . . 2.8(10)
C2 C3 C4 C5 . . 0.4(9)
C3 C4 C5 N1 . . -4.9(8)
C3 C4 C5 C6 . . 177.5(5)
N1 C5 C6 N2 . . -36.5(6)
C4 C5 C6 N2 . . 141.4(5)
N1 C5 C6 C7 . 3_655 143.9(5)
C4 C5 C6 C7 . 3_655 -38.2(7)
N2 C7 C8 N3 . . 31.1(6)
C6 C7 C8 N3 3_655 . -152.5(4)
N2 C7 C8 C9 . . -145.2(4)
C6 C7 C8 C9 3_655 . 31.2(7)
N3 C8 C9 C10 . . 7.2(7)
C7 C8 C9 C10 . . -176.8(5)
C8 C9 C10 C11 . . -2.0(8)
C9 C10 C11 C12 . . -2.9(8)
C10 C11 C12 N3 . . 3.1(8)
C4 C5 N1 C1 . . 5.8(8)
C6 C5 N1 C1 . . -176.4(5)
C4 C5 N1 Cd1 . . -147.4(4)
C6 C5 N1 Cd1 . . 30.5(5)
C2 C1 N1 C5 . . -2.4(9)
C2 C1 N1 Cd1 . . 148.4(5)
C6 C7 N2 C6 3_655 . -3.0(7)
C8 C7 N2 C6 . . 173.7(4)
C6 C7 N2 Cd1 3_655 . 157.0(3)
C8 C7 N2 Cd1 . . -26.3(5)
C7 C6 N2 C7 3_655 . 3.0(7)
C5 C6 N2 C7 . . -176.7(4)
C7 C6 N2 Cd1 3_655 . -157.0(3)
C5 C6 N2 Cd1 . . 23.3(5)
C9 C8 N3 C12 . . -7.0(7)
C7 C8 N3 C12 . . 176.7(4)
C9 C8 N3 Cd1 . . 155.9(4)
C7 C8 N3 Cd1 . . -20.4(5)
C11 C12 N3 C8 . . 1.7(7)
C11 C12 N3 Cd1 . . -159.9(4)
O4 N4 O2 Cd1 . . 171.9(4)
O3 N4 O2 Cd1 . . -9.3(5)
O4 N4 O3 Cd1 . . -172.1(4)
O2 N4 O3 Cd1 . . 9.1(5)
O6 N5 O5 Cd1 . . -12.9(9)
O7 N5 O5 Cd1 . . 169.2(6)
N5 O5 Cd1 O1 . . -154.5(3)
N5 O5 Cd1 N2 . . 44.2(4)
N5 O5 Cd1 N3 . . 112.8(4)
N5 O5 Cd1 N1 . . -31.5(4)
N5 O5 Cd1 O2 . . -108.3(4)
N5 O5 Cd1 O3 . . -162.6(4)
C13 O1 Cd1 O5 . . -74.6(5)
C13 O1 Cd1 N2 . . 89.2(4)
C13 O1 Cd1 N3 . . 19.8(4)
C13 O1 Cd1 N1 . . 158.9(4)
C13 O1 Cd1 O2 . . -119.9(4)
C13 O1 Cd1 O3 . . -66.7(4)
C7 N2 Cd1 O5 . . 94.7(4)
C6 N2 Cd1 O5 . . -104.3(4)
C7 N2 Cd1 O1 . . -76.2(3)
C6 N2 Cd1 O1 . . 84.8(3)
C7 N2 Cd1 N3 . . 11.8(3)
C6 N2 Cd1 N3 . . 172.8(4)
C7 N2 Cd1 N1 . . -167.0(4)
C6 N2 Cd1 N1 . . -6.0(3)
C7 N2 Cd1 O2 . . -148.0(3)
C6 N2 Cd1 O2 . . 13.0(5)
C7 N2 Cd1 O3 . . -14.4(5)
C6 N2 Cd1 O3 . . 146.6(3)
C8 N3 Cd1 O5 . . -114.3(3)
C12 N3 Cd1 O5 . . 47.6(4)
C8 N3 Cd1 O1 . . 95.3(3)
C12 N3 Cd1 O1 . . -102.9(4)
C8 N3 Cd1 N2 . . 5.6(3)
C12 N3 Cd1 N2 . . 167.4(4)
C8 N3 Cd1 N1 . . 7.2(5)
C12 N3 Cd1 N1 . . 169.1(4)
C8 N3 Cd1 O2 . . 170.3(3)
C12 N3 Cd1 O2 . . -27.9(5)
C8 N3 Cd1 O3 . . 173.9(3)
C12 N3 Cd1 O3 . . -24.2(4)
C5 N1 Cd1 O5 . . 102.0(3)
C1 N1 Cd1 O5 . . -49.8(5)
C5 N1 Cd1 O1 . . -102.5(3)
C1 N1 Cd1 O1 . . 105.8(5)
C5 N1 Cd1 N2 . . -13.7(3)
C1 N1 Cd1 N2 . . -165.5(5)
C5 N1 Cd1 N3 . . -15.4(5)
C1 N1 Cd1 N3 . . -167.2(4)
C5 N1 Cd1 O2 . . 175.9(4)
C1 N1 Cd1 O2 . . 24.1(5)
C5 N1 Cd1 O3 . . -177.0(3)
C1 N1 Cd1 O3 . . 31.3(5)
N4 O2 Cd1 O5 . . -71.8(3)
N4 O2 Cd1 O1 . . 87.1(3)
N4 O2 Cd1 N2 . . 160.8(3)
N4 O2 Cd1 N3 . . 9.9(4)
N4 O2 Cd1 N1 . . 178.8(3)
N4 O2 Cd1 O3 . . 5.3(3)
N4 O3 Cd1 O5 . . 82.3(3)
N4 O3 Cd1 O1 . . -93.6(3)
N4 O3 Cd1 N2 . . -157.7(3)
N4 O3 Cd1 N3 . . 177.9(3)
N4 O3 Cd1 N1 . . -14.1(4)
N4 O3 Cd1 O2 . . -5.2(3)
