#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/07/2220790.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_2220790
loop_
_publ_author_name
'Wei, Rong-Min'
_publ_section_title
;catena-Poly[[bis(3-methyl-4-nitropyridine
 N-oxide-κO)cadmium(II)]-di-μ-dicyanamido-κ⁴N¹:N⁵]
;
_journal_coeditor_code           HB2881
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m154
_journal_paper_doi               10.1107/S1600536808044000
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C2 N3)2 (C6 H6 N2 O3)2]'
_chemical_formula_moiety         'C16 H12 Cd N10 O6'
_chemical_formula_sum            'C16 H12 Cd N10 O6'
_chemical_formula_weight         552.76
_chemical_name_systematic
;
catena-Poly[[bis(3-methyl-4-nitropyridine
N-oxide-κO)cadmium(II)]-di-μ-dicyanamido-
κ⁴N¹:N⁵]
;
_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
_cell_angle_alpha                83.6800(10)
_cell_angle_beta                 68.5280(10)
_cell_angle_gamma                79.6390(10)
_cell_formula_units_Z            1
_cell_length_a                   7.5472(8)
_cell_length_b                   7.5606(8)
_cell_length_c                   9.8352(10)
_cell_measurement_reflns_used    2499
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.74
_cell_volume                     513.14(9)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2770
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_meas      1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0204
_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)+(0.0283P)²+0.2723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                1764
_reflns_number_total             1780
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2881.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               2220790
_cod_database_fobs_code          2220790
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
Cd Cd1 0.5000 0.5000 0.5000 0.04339(10) Uani d S 1 . .
O O1 -0.1329(4) -0.2147(3) 0.8956(2) 0.0773(6) Uani d . 1 . .
O O2 -0.3397(3) -0.0003(3) 0.8532(3) 0.0777(6) Uani d . 1 . .
O O3 0.3605(3) 0.3892(3) 0.7372(2) 0.0664(5) Uani d . 1 . .
N N1 0.4059(3) 0.2818(3) 0.4054(3) 0.0602(5) Uani d . 1 . .
N N2 0.1066(3) 0.1677(3) 0.4552(3) 0.0601(6) Uani d . 1 . .
N N3 -0.2102(3) 0.3289(3) 0.4816(3) 0.0697(7) Uani d . 1 . .
N N4 -0.1834(3) -0.0583(3) 0.8629(2) 0.0528(5) Uani d . 1 . .
N N5 0.2298(3) 0.2829(3) 0.7670(2) 0.0474(4) Uani d . 1 . .
C C1 0.2592(3) 0.2383(3) 0.4278(2) 0.0417(5) Uani d . 1 . .
C C2 -0.0590(3) 0.2619(3) 0.4680(2) 0.0424(5) Uani d . 1 . .
C C3 -0.3067(4) 0.3407(4) 0.9163(4) 0.0644(7) Uani d . 1 . .
H H3A -0.3083 0.4579 0.9460 0.097 Uiso calc R 1 . .
H H3B -0.3774 0.2705 0.9994 0.097 Uiso calc R 1 . .
H H3C -0.3652 0.3524 0.8433 0.097 Uiso calc R 1 . .
C C4 -0.1028(3) 0.2488(3) 0.8542(2) 0.0416(5) Uani d . 1 . .
C C5 -0.0425(3) 0.0661(3) 0.8317(2) 0.0404(5) Uani d . 1 . .
C C6 0.1501(4) -0.0059(3) 0.7798(2) 0.0481(5) Uani d . 1 . .
H H6 0.1871 -0.1290 0.7677 0.058 Uiso calc R 1 . .
C C7 0.2853(4) 0.1047(4) 0.7467(3) 0.0529(6) Uani d . 1 . .
H H7 0.4155 0.0579 0.7101 0.063 Uiso calc R 1 . .
C C8 0.0426(3) 0.3523(3) 0.8193(3) 0.0466(5) Uani d . 1 . .
H H8 0.0092 0.4754 0.8326 0.056 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
N3 Cd1 N3 2_566 1_655 180.0 yes
N3 Cd1 N1 2_566 . 87.09(8) yes
N3 Cd1 N1 1_655 . 92.91(8) yes
N3 Cd1 N1 2_566 2_666 92.91(8) yes
N3 Cd1 N1 1_655 2_666 87.09(8) yes
N1 Cd1 N1 . 2_666 180.0 yes
N3 Cd1 O3 2_566 2_666 91.11(9) yes
N3 Cd1 O3 1_655 2_666 88.89(9) yes
N1 Cd1 O3 . 2_666 87.78(8) yes
N1 Cd1 O3 2_666 2_666 92.22(8) yes
N3 Cd1 O3 2_566 . 88.89(9) yes
N3 Cd1 O3 1_655 . 91.11(9) yes
N1 Cd1 O3 . . 92.22(8) yes
N1 Cd1 O3 2_666 . 87.78(8) yes
O3 Cd1 O3 2_666 . 180.0 yes
N5 O3 Cd1 . . 119.76(14) ?
C1 N1 Cd1 . . 132.98(19) ?
C1 N2 C2 . . 123.0(2) y
C2 N3 Cd1 . 1_455 172.3(2) ?
O2 N4 O1 . . 124.5(2) ?
O2 N4 C5 . . 118.6(2) ?
O1 N4 C5 . . 116.8(2) ?
O3 N5 C8 . . 119.5(2) ?
O3 N5 C7 . . 119.7(2) ?
C8 N5 C7 . . 120.7(2) ?
N1 C1 N2 . . 172.1(2) ?
N3 C2 N2 . . 173.4(3) ?
C4 C3 H3A . . 109.5 ?
C4 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C4 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C8 C4 C5 . . 115.5(2) ?
C8 C4 C3 . . 117.9(2) ?
C5 C4 C3 . . 126.5(2) ?
C6 C5 C4 . . 121.8(2) ?
C6 C5 N4 . . 117.4(2) ?
C4 C5 N4 . . 120.8(2) ?
C7 C6 C5 . . 119.4(2) ?
C7 C6 H6 . . 120.3 ?
C5 C6 H6 . . 120.3 ?
N5 C7 C6 . . 119.8(2) ?
N5 C7 H7 . . 120.1 ?
C6 C7 H7 . . 120.1 ?
N5 C8 C4 . . 122.8(2) ?
N5 C8 H8 . . 118.6 ?
C4 C8 H8 . . 118.6 ?
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
Cd1 N3 2_566 2.288(2) n
Cd1 N3 1_655 2.288(2) y
Cd1 N1 . 2.309(2) yes
Cd1 N1 2_666 2.309(2) n
Cd1 O3 2_666 2.3110(19) n
Cd1 O3 . 2.3110(19) yes
O1 N4 . 1.221(3) ?
O2 N4 . 1.216(3) ?
O3 N5 . 1.314(3) ?
N1 C1 . 1.149(3) ?
N2 C1 . 1.283(3) ?
N2 C2 . 1.292(3) ?
N3 C2 . 1.128(3) ?
N3 Cd1 1_455 2.288(2) n
N4 C5 . 1.472(3) ?
N5 C8 . 1.341(3) ?
N5 C7 . 1.351(3) ?
C3 C4 . 1.498(3) ?
C3 H3A . 0.9600 ?
C3 H3B . 0.9600 ?
C3 H3C . 0.9600 ?
C4 C8 . 1.381(3) ?
C4 C5 . 1.390(3) ?
C5 C6 . 1.379(3) ?
C6 C7 . 1.360(4) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 H8 . 0.9300 ?
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
N3 Cd1 O3 N5 2_566 . . . 68.54(19) ?
N3 Cd1 O3 N5 1_655 . . . -111.46(19) ?
N1 Cd1 O3 N5 . . . . -18.51(19) ?
N1 Cd1 O3 N5 2_666 . . . 161.49(19) ?
O3 Cd1 O3 N5 2_666 . . . -10E1(10) ?
N3 Cd1 N1 C1 2_566 . . . -34.0(3) ?
N3 Cd1 N1 C1 1_655 . . . 146.0(3) ?
N1 Cd1 N1 C1 2_666 . . . 14E1(10) ?
O3 Cd1 N1 C1 2_666 . . . -125.2(3) ?
O3 Cd1 N1 C1 . . . . 54.8(3) ?
Cd1 O3 N5 C8 . . . . -97.0(2) ?
Cd1 O3 N5 C7 . . . . 84.0(2) ?
Cd1 N1 C1 N2 . . . . -128.5(19) ?
C2 N2 C1 N1 . . . . 174.7(18) ?
Cd1 N3 C2 N2 1_455 . . . -173.9(15) ?
C1 N2 C2 N3 . . . . -18E1(10) ?
C8 C4 C5 C6 . . . . 0.9(3) ?
C3 C4 C5 C6 . . . . -177.0(2) ?
C8 C4 C5 N4 . . . . -179.23(19) ?
C3 C4 C5 N4 . . . . 2.9(4) ?
O2 N4 C5 C6 . . . . -151.9(2) ?
O1 N4 C5 C6 . . . . 27.3(3) ?
O2 N4 C5 C4 . . . . 28.2(3) ?
O1 N4 C5 C4 . . . . -152.6(2) ?
C4 C5 C6 C7 . . . . -1.5(3) ?
N4 C5 C6 C7 . . . . 178.7(2) ?
O3 N5 C7 C6 . . . . 178.9(2) ?
C8 N5 C7 C6 . . . . -0.2(3) ?
C5 C6 C7 N5 . . . . 1.1(3) ?
O3 N5 C8 C4 . . . . -179.4(2) ?
C7 N5 C8 C4 . . . . -0.4(3) ?
C5 C4 C8 N5 . . . . 0.1(3) ?
C3 C4 C8 N5 . . . . 178.1(2) ?
