#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/51/2205144.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_2205144
loop_
_publ_author_name
'Fangfang Jian'
'Chunlei Li'
'Hailian Xiao'
'Pingping Sun'
_publ_section_title
;
 Azidobis(2,2'-bipyridine)cadmium(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m217
_journal_page_last               m218
_journal_paper_doi               10.1107/S1600536804033537
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd (N3)2 (C10 H8 N2)2]'
_chemical_formula_moiety         'C20 H16 Cd N10'
_chemical_formula_sum            'C20 H16 Cd N10'
_chemical_formula_weight         508.83
_chemical_name_systematic
;
Azidobis(2,2'-bipyridine)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                 95.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.099(3)
_cell_length_b                   14.758(3)
_cell_length_c                   8.0020(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      4
_cell_volume                     2011.6(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    'SHELXTL-PC (Sheldrick, 1990)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4247
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.405
_refine_ls_extinction_coef       0.0041(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0250
_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)+(0.0318P)²+0.9972P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                2776
_reflns_number_total             3950
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz6033.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_Hall     '-p 2y bc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205144
_cod_database_fobs_code          2205144
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_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_type_symbol
Cd1 0.250005(11) 0.000014(14) 0.43014(2) 0.03580(9) Uani d . 1 Cd
N1 0.17586(14) 0.08327(16) 0.6247(3) 0.0407(6) Uani d . 1 N
N2 0.30955(14) 0.14573(16) 0.4871(3) 0.0399(5) Uani d . 1 N
N3 0.32396(14) -0.08366(15) 0.6237(3) 0.0412(6) Uani d . 1 N
N4 0.19028(14) -0.14586(15) 0.4869(3) 0.0399(5) Uani d . 1 N
N5 0.34141(19) -0.0287(2) 0.2317(4) 0.0557(7) Uani d . 1 N
N6 0.40519(18) -0.05822(18) 0.2563(4) 0.0561(7) Uani d . 1 N
N7 0.4665(2) -0.0889(3) 0.2749(6) 0.0948(13) Uani d . 1 N
N8 0.15789(18) 0.0286(2) 0.2316(4) 0.0565(7) Uani d . 1 N
N9 0.09505(17) 0.05818(18) 0.2564(4) 0.0571(8) Uani d . 1 N
N10 0.0339(2) 0.0886(3) 0.2754(6) 0.0962(13) Uani d . 1 N
C1 0.1143(2) 0.0491(2) 0.7039(4) 0.0504(8) Uani d . 1 C
H1A 0.1027 -0.0120 0.6878 0.061 Uiso calc R 1 H
C2 0.0672(2) 0.0983(3) 0.8076(4) 0.0551(8) Uani d . 1 C
H2A 0.0274 0.0704 0.8609 0.066 Uiso calc R 1 H
C3 0.08254(19) 0.1887(3) 0.8264(4) 0.0541(8) Uani d . 1 C
H3A 0.0528 0.2248 0.8920 0.065 Uiso calc R 1 H
C4 0.14488(18) 0.2260(2) 0.7435(4) 0.0471(7) Uani d . 1 C
H4A 0.1554 0.2876 0.7544 0.057 Uiso calc R 1 H
C5 0.19201(16) 0.17219(18) 0.6441(3) 0.0357(6) Uani d . 1 C
C6 0.26280(16) 0.20757(19) 0.5580(3) 0.0373(6) Uani d . 1 C
C7 0.2811(2) 0.2996(2) 0.5534(4) 0.0475(7) Uani d . 1 C
H7A 0.2490 0.3422 0.5990 0.057 Uiso calc R 1 H
C8 0.3488(2) 0.3271(2) 0.4786(4) 0.0555(9) Uani d . 1 C
H8B 0.3610 0.3885 0.4748 0.067 Uiso calc R 1 H
C9 0.3981(2) 0.2643(2) 0.4100(4) 0.0538(8) Uani d . 1 C
H9A 0.4435 0.2821 0.3629 0.065 Uiso calc R 1 H
C10 0.37586(19) 0.1743(2) 0.4159(4) 0.0496(8) Uani d . 1 C
H10A 0.4071 0.1310 0.3696 0.059 Uiso calc R 1 H
C11 0.3855(2) -0.0480(2) 0.7039(4) 0.0529(8) Uani d . 1 C
H11A 0.3968 0.0130 0.6893 0.063 Uiso calc R 1 H
C12 0.4331(2) -0.0989(3) 0.8083(4) 0.0576(9) Uani d . 1 C
H12A 0.4766 -0.0730 0.8678 0.069 Uiso calc R 1 H
C13 0.41740(19) -0.1884(3) 0.8264(4) 0.0549(8) Uani d . 1 C
H13A 0.4507 -0.2237 0.8978 0.066 Uiso calc R 1 H
C14 0.35484(19) -0.2266(2) 0.7432(4) 0.0469(7) Uani d . 1 C
H14A 0.3441 -0.2880 0.7536 0.056 Uiso calc R 1 H
C15 0.30816(16) -0.17250(18) 0.6441(3) 0.0344(6) Uani d . 1 C
C16 0.23747(16) -0.20764(19) 0.5584(3) 0.0353(6) Uani d . 1 C
C17 0.2194(2) -0.2994(2) 0.5536(4) 0.0465(7) Uani d . 1 C
H17A 0.2551 -0.3412 0.6027 0.056 Uiso calc R 1 H
C18 0.1509(2) -0.3275(2) 0.4784(4) 0.0550(9) Uani d . 1 C
H18A 0.1378 -0.3887 0.4734 0.066 Uiso calc R 1 H
C19 0.1013(2) -0.2636(2) 0.4099(4) 0.0536(8) Uani d . 1 C
H19A 0.0524 -0.2801 0.3593 0.064 Uiso calc R 1 H
C20 0.12385(18) -0.1740(2) 0.4155(4) 0.0506(8) Uani d . 1 C
H20A 0.0894 -0.1312 0.3652 0.061 Uiso calc R 1 H
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'
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
_geom_angle_publ_flag
N1 Cd1 N2 70.24(8) yes
N3 Cd1 N4 67.16(8) yes
N5 Cd1 N8 91.33(11) yes
N5 N6 N7 177.4(4) yes
N8 N9 N10 177.6(4) yes
N8 Cd1 N3 157.60(10) ?
N8 Cd1 N5 91.33(11) ?
N3 Cd1 N5 89.96(10) ?
N8 Cd1 N2 103.43(10) ?
N3 Cd1 N2 98.93(8) ?
N5 Cd1 N2 89.63(10) ?
N8 Cd1 N1 89.13(10) ?
N3 Cd1 N1 97.39(8) ?
N5 Cd1 N1 159.38(9) ?
N2 Cd1 N1 70.24(8) ?
N8 Cd1 N4 91.06(10) ?
N5 Cd1 N4 106.20(10) ?
N2 Cd1 N4 158.39(8) ?
N1 Cd1 N4 94.40(8) ?
C5 N1 C1 117.6(3) ?
C5 N1 Cd1 117.01(19) ?
C1 N1 Cd1 125.1(2) ?
C6 N2 C10 119.9(3) ?
C6 N2 Cd1 114.95(18) ?
C10 N2 Cd1 123.0(2) ?
C11 N3 C15 119.8(3) ?
C11 N3 Cd1 119.7(2) ?
C15 N3 Cd1 120.22(18) ?
C20 N4 C16 116.8(3) ?
C20 N4 Cd1 124.4(2) ?
C16 N4 Cd1 116.19(18) ?
N6 N5 Cd1 127.8(3) ?
N9 N8 Cd1 123.7(3) ?
N1 C1 C2 125.8(3) ?
N1 C1 H1A 117.1 ?
C2 C1 H1A 117.1 ?
C3 C2 C1 117.0(3) ?
C3 C2 H2A 121.5 ?
C1 C2 H2A 121.5 ?
C2 C3 C4 118.3(3) ?
C2 C3 H3A 120.9 ?
C4 C3 H3A 120.9 ?
C3 C4 C5 122.1(3) ?
C3 C4 H4A 118.9 ?
C5 C4 H4A 118.9 ?
N1 C5 C4 119.2(3) ?
N1 C5 C6 116.2(2) ?
C4 C5 C6 124.6(3) ?
N2 C6 C7 119.8(3) ?
N2 C6 C5 118.1(2) ?
C7 C6 C5 122.0(3) ?
C6 C7 C8 119.1(3) ?
C6 C7 H7A 120.4 ?
C8 C7 H7A 120.4 ?
C9 C8 C7 121.5(3) ?
C9 C8 H8B 119.3 ?
C7 C8 H8B 119.3 ?
C10 C9 C8 116.5(3) ?
C10 C9 H9A 121.7 ?
C8 C9 H9A 121.7 ?
N2 C10 C9 123.1(3) ?
N2 C10 H10A 118.5 ?
C9 C10 H10A 118.5 ?
N3 C11 C12 120.2(3) ?
N3 C11 H11A 119.9 ?
C12 C11 H11A 119.9 ?
C11 C12 C13 119.7(3) ?
C11 C12 H12A 120.2 ?
C13 C12 H12A 120.2 ?
C14 C13 C12 121.0(3) ?
C14 C13 H13A 119.5 ?
C12 C13 H13A 119.5 ?
C13 C14 C15 117.0(3) ?
C13 C14 H14A 121.5 ?
C15 C14 H14A 121.5 ?
C14 C15 N3 122.3(3) ?
C14 C15 C16 120.1(3) ?
N3 C15 C16 117.5(2) ?
N4 C16 C17 122.5(3) ?
N4 C16 C15 114.7(2) ?
C17 C16 C15 122.8(3) ?
C18 C17 C16 120.0(3) ?
C18 C17 H17A 120.0 ?
C16 C17 H17A 120.0 ?
C17 C18 C19 117.4(3) ?
C17 C18 H18A 121.3 ?
C19 C18 H18A 121.3 ?
C18 C19 C20 119.6(3) ?
C18 C19 H19A 120.2 ?
C20 C19 H19A 120.2 ?
N4 C20 C19 123.6(3) ?
N4 C20 H20A 118.2 ?
C19 C20 H20A 118.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N1 2.426(2) yes
Cd1 N2 2.406(2) yes
Cd1 N3 2.276(2) yes
Cd1 N4 2.442(2) yes
Cd1 N5 2.362(3) yes
Cd1 N8 2.178(3) yes
N1 C5 1.347(3) ?
N1 C1 1.371(4) ?
N2 C6 1.369(4) ?
N2 C10 1.378(4) ?
N3 C11 1.296(4) ?
N3 C15 1.351(3) ?
N4 C20 1.294(4) ?
N4 C16 1.315(3) ?
N5 N6 1.175(4) yes
N6 N7 1.140(4) yes
N8 N9 1.193(4) yes
N9 N10 1.160(5) yes
C1 C2 1.408(5) ?
C1 H1A 0.9300 ?
C2 C3 1.366(5) ?
C2 H2A 0.9300 ?
C3 C4 1.415(5) ?
C3 H3A 0.9300 ?
C4 C5 1.422(4) ?
C4 H4A 0.9300 ?
C5 C6 1.536(4) ?
C6 C7 1.395(4) ?
C7 C8 1.408(5) ?
C7 H7A 0.9300 ?
C8 C9 1.397(5) ?
C8 H8B 0.9300 ?
C9 C10 1.384(5) ?
C9 H9A 0.9300 ?
C10 H10A 0.9300 ?
C11 C12 1.344(4) ?
C11 H11A 0.9300 ?
C12 C13 1.359(5) ?
C12 H12A 0.9300 ?
C13 C14 1.334(5) ?
C13 H13A 0.9300 ?
C14 C15 1.339(4) ?
C14 H14A 0.9300 ?
C15 C16 1.434(4) ?
C16 C17 1.388(4) ?
C17 C18 1.336(5) ?
C17 H17A 0.9300 ?
C18 C19 1.352(5) ?
C18 H18A 0.9300 ?
C19 C20 1.378(4) ?
C19 H19A 0.9300 ?
C20 H20A 0.9300 ?
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
C4 H4A N9 4_566 0.93 2.50 3.301(4) 145
C11 H11A N7 3_656 0.93 2.59 3.231(5) 127
C14 H14A N6 4_556 0.93 2.50 3.290(4) 143
C17 H17A N5 4_556 0.93 2.58 3.507(4) 173
C19 H19A N10 2_545 0.93 2.61 3.421(5) 146
