#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/39/2223901.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_2223901
loop_
_publ_author_name
'Sun, Ting Ting'
'Meng, Lin'
'Shi, Jing Min'
_publ_section_title
Di-μ-nitrito-κ³O:O,O';κ³O,O':O-bis{[2,6-bis(pyrazol-1-yl-κN²)pyridine-κN](nitrito-κ²O,O')cadmium(II)}
_journal_coeditor_code           LH2917
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1318
_journal_paper_doi               10.1107/S1600536809039841
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd2 (N O2)4 (C11 H9 N5)2]'
_chemical_formula_moiety         'C22 H18 Cd2 N14 O8'
_chemical_formula_sum            'C22 H18 Cd2 N14 O8'
_chemical_formula_weight         831.30
_chemical_name_systematic
;
Di-μ-nitrito-
κ³O:O,O';κ³O,O':O-
bis{[2,6-bis(pyrazol-1-yl-κN²)pyridine-κN](nitrito-
κ²O,O')cadmium(II)}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.285(2)
_cell_angle_beta                 90.616(2)
_cell_angle_gamma                112.155(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7618(13)
_cell_length_b                   9.5522(16)
_cell_length_c                   10.9665(19)
_cell_measurement_reflns_used    2504
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.783
_cell_measurement_theta_min      2.4875
_cell_volume                     696.9(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3815
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.601
_exptl_absorpt_correction_T_max  0.8563
_exptl_absorpt_correction_T_min  0.6283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.532
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.044P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                2468
_reflns_number_total             2666
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2917.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2223901
_cod_database_fobs_code          2223901
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C C1 -0.0700(5) 0.7853(5) 0.7004(4) 0.0445(8) Uani d . 1 . .
H H1 -0.0364 0.8974 0.7345 0.053 Uiso calc R 1 . .
C C2 -0.2364(5) 0.6713(5) 0.6144(4) 0.0454(8) Uani d . 1 . .
H H2 -0.3315 0.6920 0.5817 0.055 Uiso calc R 1 . .
C C3 -0.2301(4) 0.5239(5) 0.5885(3) 0.0431(8) Uani d . 1 . .
H H3 -0.3207 0.4227 0.5338 0.052 Uiso calc R 1 . .
C C4 0.0015(4) 0.4386(4) 0.6698(3) 0.0296(6) Uani d . 1 . .
C C5 0.2520(4) 0.4068(3) 0.7464(3) 0.0298(6) Uani d . 1 . .
C C6 0.1560(4) 0.2398(4) 0.7011(4) 0.0405(7) Uani d . 1 . .
H H6 0.2125 0.1736 0.7117 0.049 Uiso calc R 1 . .
C C7 -0.0287(5) 0.1747(4) 0.6390(3) 0.0449(8) Uani d . 1 . .
H H7 -0.0984 0.0623 0.6074 0.054 Uiso calc R 1 . .
C C8 -0.1103(5) 0.2735(4) 0.6234(3) 0.0410(8) Uani d . 1 . .
H H8 -0.2350 0.2311 0.5835 0.049 Uiso calc R 1 . .
C C9 0.5554(4) 0.4211(4) 0.8411(3) 0.0357(7) Uani d . 1 . .
H H9 0.5291 0.3105 0.8142 0.043 Uiso calc R 1 . .
C C10 0.7180(4) 0.5479(4) 0.9151(3) 0.0373(7) Uani d . 1 . .
H H10 0.8247 0.5419 0.9481 0.045 Uiso calc R 1 . .
C C11 0.6898(4) 0.6888(4) 0.9306(3) 0.0364(7) Uani d . 1 . .
H H11 0.7781 0.7945 0.9778 0.044 Uiso calc R 1 . .
Cd Cd1 0.35091(3) 0.79984(2) 0.84217(2) 0.03281(10) Uani d . 1 . .
N N1 0.0340(4) 0.7146(3) 0.7277(3) 0.0374(6) Uani d . 1 . .
N N2 -0.0654(3) 0.5526(3) 0.6580(3) 0.0340(6) Uani d . 1 . .
N N3 0.1788(3) 0.5057(3) 0.7307(2) 0.0290(5) Uani d . 1 . .
N N4 0.4388(3) 0.4869(3) 0.8142(2) 0.0291(5) Uani d . 1 . .
N N5 0.5215(3) 0.6530(3) 0.8697(2) 0.0323(5) Uani d . 1 . .
N N6 0.2056(4) 0.8778(4) 1.0874(3) 0.0506(7) Uani d . 1 . .
N N7 0.4464(4) 0.9665(4) 0.6637(3) 0.0485(7) Uani d . 1 . .
O O1 0.1706(4) 0.7339(3) 1.0265(3) 0.0568(7) Uani d . 1 . .
O O2 0.3107(4) 0.9700(3) 1.0329(3) 0.0542(7) Uani d . 1 . .
O O3 0.3877(4) 1.0225(3) 0.7663(3) 0.0506(6) Uani d . 1 . .
O O4 0.4610(4) 0.8348(3) 0.6500(3) 0.0491(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 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
N1 C1 C2 . . 111.8(3) ?
N1 C1 H1 . . 124.1 ?
C2 C1 H1 . . 124.1 ?
C3 C2 C1 . . 105.3(3) ?
C3 C2 H2 . . 127.3 ?
C1 C2 H2 . . 127.3 ?
C2 C3 N2 . . 106.8(3) ?
C2 C3 H3 . . 126.6 ?
N2 C3 H3 . . 126.6 ?
N3 C4 C8 . . 124.0(3) ?
N3 C4 N2 . . 113.9(3) ?
C8 C4 N2 . . 122.2(3) ?
N3 C5 C6 . . 123.6(3) ?
N3 C5 N4 . . 114.4(2) ?
C6 C5 N4 . . 122.0(3) ?
C5 C6 C7 . . 117.0(3) ?
C5 C6 H6 . . 121.5 ?
C7 C6 H6 . . 121.5 ?
C8 C7 C6 . . 121.0(3) ?
C8 C7 H7 . . 119.5 ?
C6 C7 H7 . . 119.5 ?
C7 C8 C4 . . 116.8(3) ?
C7 C8 H8 . . 121.6 ?
C4 C8 H8 . . 121.6 ?
N4 C9 C10 . . 107.1(3) ?
N4 C9 H9 . . 126.4 ?
C10 C9 H9 . . 126.4 ?
C9 C10 C11 . . 105.3(3) ?
C9 C10 H10 . . 127.4 ?
C11 C10 H10 . . 127.4 ?
N5 C11 C10 . . 111.5(3) ?
N5 C11 H11 . . 124.2 ?
C10 C11 H11 . . 124.2 ?
O2 Cd1 N5 . . 114.66(9) ?
O2 Cd1 O4 . . 133.53(9) ?
N5 Cd1 O4 . . 97.45(9) ?
O2 Cd1 N3 . . 128.85(8) ?
N5 Cd1 N3 . . 67.11(8) ?
O4 Cd1 N3 . . 93.58(9) ?
O2 Cd1 N1 . . 94.34(10) ?
N5 Cd1 N1 . . 132.58(9) ?
O4 Cd1 N1 . . 86.53(9) ?
N3 Cd1 N1 . . 65.49(8) ?
O2 Cd1 O3 . . 83.63(9) ?
N5 Cd1 O3 . . 139.36(9) ?
O4 Cd1 O3 . . 51.23(9) ?
N3 Cd1 O3 . . 130.34(8) ?
N1 Cd1 O3 . . 77.14(8) ?
O2 Cd1 O1 . . 50.02(9) ?
N5 Cd1 O1 . . 87.76(9) ?
O4 Cd1 O1 . . 169.63(9) ?
N3 Cd1 O1 . . 80.15(8) ?
N1 Cd1 O1 . . 83.36(9) ?
O3 Cd1 O1 . . 127.86(9) ?
C1 N1 N2 . . 104.8(3) ?
C1 N1 Cd1 . . 137.4(2) ?
N2 N1 Cd1 . . 117.31(18) ?
N1 N2 C3 . . 111.2(3) ?
N1 N2 C4 . . 120.0(2) ?
C3 N2 C4 . . 128.7(3) ?
C5 N3 C4 . . 117.6(3) ?
C5 N3 Cd1 . . 119.45(19) ?
C4 N3 Cd1 . . 122.21(19) ?
C9 N4 N5 . . 111.0(2) ?
C9 N4 C5 . . 128.9(3) ?
N5 N4 C5 . . 120.0(2) ?
C11 N5 N4 . . 105.1(2) ?
C11 N5 Cd1 . . 136.3(2) ?
N4 N5 Cd1 . . 118.55(17) ?
O1 N6 O2 . . 112.5(3) ?
O3 N7 O4 . . 113.2(3) ?
N6 O1 Cd1 . . 91.5(2) ?
N6 O2 Cd1 . . 105.9(2) ?
N7 O3 Cd1 . . 95.73(19) ?
N7 O4 Cd1 . . 99.9(2) ?
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 N1 . 1.320(4) ?
C1 C2 . 1.395(5) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.357(5) ?
C2 H2 . 0.9300 ?
C3 N2 . 1.364(4) ?
C3 H3 . 0.9300 ?
C4 N3 . 1.330(4) ?
C4 C8 . 1.379(4) ?
C4 N2 . 1.413(4) ?
C5 N3 . 1.328(4) ?
C5 C6 . 1.376(4) ?
C5 N4 . 1.409(4) ?
C6 C7 . 1.385(4) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.371(5) ?
C7 H7 . 0.9300 ?
C8 H8 . 0.9300 ?
C9 N4 . 1.361(4) ?
C9 C10 . 1.364(4) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.397(5) ?
C10 H10 . 0.9300 ?
C11 N5 . 1.325(4) ?
C11 H11 . 0.9300 ?
Cd1 O2 . 2.270(3) ?
Cd1 N5 . 2.345(2) ?
Cd1 O4 . 2.365(3) ?
Cd1 N3 . 2.434(2) ?
Cd1 N1 . 2.450(3) ?
Cd1 O3 . 2.464(2) ?
Cd1 O1 . 2.592(3) ?
N1 N2 . 1.357(4) ?
N4 N5 . 1.361(3) ?
N6 O1 . 1.220(4) ?
N6 O2 . 1.277(4) ?
N7 O3 . 1.240(4) ?
N7 O4 . 1.264(4) ?
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
N1 C1 C2 C3 . . . . -0.3(4) ?
C1 C2 C3 N2 . . . . 0.2(4) ?
N3 C5 C6 C7 . . . . -1.7(5) ?
N4 C5 C6 C7 . . . . 178.2(3) ?
C5 C6 C7 C8 . . . . 0.3(5) ?
C6 C7 C8 C4 . . . . 1.3(5) ?
N3 C4 C8 C7 . . . . -1.8(5) ?
N2 C4 C8 C7 . . . . 179.1(3) ?
N4 C9 C10 C11 . . . . 0.5(4) ?
C9 C10 C11 N5 . . . . -0.5(4) ?
C2 C1 N1 N2 . . . . 0.3(4) ?
C2 C1 N1 Cd1 . . . . 171.8(2) ?
O2 Cd1 N1 C1 . . . . 55.0(4) ?
N5 Cd1 N1 C1 . . . . -175.4(3) ?
O4 Cd1 N1 C1 . . . . -78.5(3) ?
N3 Cd1 N1 C1 . . . . -174.0(4) ?
O3 Cd1 N1 C1 . . . . -27.5(3) ?
O1 Cd1 N1 C1 . . . . 103.8(3) ?
O2 Cd1 N1 N2 . . . . -134.3(2) ?
N5 Cd1 N1 N2 . . . . -4.7(3) ?
O4 Cd1 N1 N2 . . . . 92.3(2) ?
N3 Cd1 N1 N2 . . . . -3.3(2) ?
O3 Cd1 N1 N2 . . . . 143.2(2) ?
O1 Cd1 N1 N2 . . . . -85.4(2) ?
C1 N1 N2 C3 . . . . -0.1(4) ?
Cd1 N1 N2 C3 . . . . -173.6(2) ?
C1 N1 N2 C4 . . . . -176.7(3) ?
Cd1 N1 N2 C4 . . . . 9.8(3) ?
C2 C3 N2 N1 . . . . -0.1(4) ?
C2 C3 N2 C4 . . . . 176.1(3) ?
N3 C4 N2 N1 . . . . -12.6(4) ?
C8 C4 N2 N1 . . . . 166.5(3) ?
N3 C4 N2 C3 . . . . 171.5(3) ?
C8 C4 N2 C3 . . . . -9.4(5) ?
C6 C5 N3 C4 . . . . 1.3(5) ?
N4 C5 N3 C4 . . . . -178.6(2) ?
C6 C5 N3 Cd1 . . . . 171.7(3) ?
N4 C5 N3 Cd1 . . . . -8.2(3) ?
C8 C4 N3 C5 . . . . 0.6(4) ?
N2 C4 N3 C5 . . . . 179.7(3) ?
C8 C4 N3 Cd1 . . . . -169.6(2) ?
N2 C4 N3 Cd1 . . . . 9.5(3) ?
O2 Cd1 N3 C5 . . . . -98.7(2) ?
N5 Cd1 N3 C5 . . . . 5.3(2) ?
O4 Cd1 N3 C5 . . . . 101.9(2) ?
N1 Cd1 N3 C5 . . . . -173.6(2) ?
O3 Cd1 N3 C5 . . . . 141.5(2) ?
O1 Cd1 N3 C5 . . . . -86.4(2) ?
O2 Cd1 N3 C4 . . . . 71.3(2) ?
N5 Cd1 N3 C4 . . . . 175.2(2) ?
O4 Cd1 N3 C4 . . . . -88.2(2) ?
N1 Cd1 N3 C4 . . . . -3.6(2) ?
O3 Cd1 N3 C4 . . . . -48.5(3) ?
O1 Cd1 N3 C4 . . . . 83.5(2) ?
C10 C9 N4 N5 . . . . -0.4(3) ?
C10 C9 N4 C5 . . . . -176.8(3) ?
N3 C5 N4 C9 . . . . -176.9(3) ?
C6 C5 N4 C9 . . . . 3.2(5) ?
N3 C5 N4 N5 . . . . 7.0(4) ?
C6 C5 N4 N5 . . . . -172.9(3) ?
C10 C11 N5 N4 . . . . 0.2(4) ?
C10 C11 N5 Cd1 . . . . 179.2(2) ?
C9 N4 N5 C11 . . . . 0.1(3) ?
C5 N4 N5 C11 . . . . 176.8(3) ?
C9 N4 N5 Cd1 . . . . -179.10(18) ?
C5 N4 N5 Cd1 . . . . -2.4(3) ?
O2 Cd1 N5 C11 . . . . -56.5(3) ?
O4 Cd1 N5 C11 . . . . 89.0(3) ?
N3 Cd1 N5 C11 . . . . 179.8(3) ?
N1 Cd1 N5 C11 . . . . -178.9(3) ?
O3 Cd1 N5 C11 . . . . 53.8(4) ?
O1 Cd1 N5 C11 . . . . -100.0(3) ?
O2 Cd1 N5 N4 . . . . 122.4(2) ?
O4 Cd1 N5 N4 . . . . -92.1(2) ?
N3 Cd1 N5 N4 . . . . -1.34(19) ?
N1 Cd1 N5 N4 . . . . 0.1(3) ?
O3 Cd1 N5 N4 . . . . -127.3(2) ?
O1 Cd1 N5 N4 . . . . 78.9(2) ?
O2 N6 O1 Cd1 . . . . -3.4(3) ?
O2 Cd1 O1 N6 . . . . 2.3(2) ?
N5 Cd1 O1 N6 . . . . 127.6(2) ?
O4 Cd1 O1 N6 . . . . -112.0(5) ?
N3 Cd1 O1 N6 . . . . -165.3(2) ?
N1 Cd1 O1 N6 . . . . -99.1(2) ?
O3 Cd1 O1 N6 . . . . -31.1(3) ?
O1 N6 O2 Cd1 . . . . 4.0(3) ?
N5 Cd1 O2 N6 . . . . -66.1(2) ?
O4 Cd1 O2 N6 . . . . 164.6(2) ?
N3 Cd1 O2 N6 . . . . 13.5(3) ?
N1 Cd1 O2 N6 . . . . 75.3(2) ?
O3 Cd1 O2 N6 . . . . 151.8(2) ?
O1 Cd1 O2 N6 . . . . -2.3(2) ?
O4 N7 O3 Cd1 . . . . -1.1(3) ?
O2 Cd1 O3 N7 . . . . 168.8(2) ?
N5 Cd1 O3 N7 . . . . 47.8(3) ?
O4 Cd1 O3 N7 . . . . 0.71(19) ?
N3 Cd1 O3 N7 . . . . -54.0(2) ?
N1 Cd1 O3 N7 . . . . -95.2(2) ?
O1 Cd1 O3 N7 . . . . -166.11(18) ?
O3 N7 O4 Cd1 . . . . 1.2(3) ?
O2 Cd1 O4 N7 . . . . -17.1(3) ?
N5 Cd1 O4 N7 . . . . -151.9(2) ?
N3 Cd1 O4 N7 . . . . 140.7(2) ?
N1 Cd1 O4 N7 . . . . 75.6(2) ?
O3 Cd1 O4 N7 . . . . -0.70(19) ?
O1 Cd1 O4 N7 . . . . 88.4(5) ?
