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#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/86/2018606.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_2018606
loop_
_publ_author_name
'Domasevitch, Konstantin V.'
'Rusanova, Julia A.'
'Gural'skiy, Ilya A.'
'Solntsev, Pavlo V.'
_publ_section_title
;
 Cadmium(II) chloride, bromide and iodide complexes with
 4,4'-bipyridazine: when are diazine and halide bridges (in)compatible?
;
_journal_coeditor_code           EG3098
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m295
_journal_page_last               m299
_journal_paper_doi               10.1107/S0108270112038048
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd2 I4 (C8 H6 N4)]'
_chemical_formula_moiety         'C8 H6 Cd2 I4 N4'
_chemical_formula_sum            'C8 H6 Cd2 I4 N4'
_chemical_formula_weight         890.57
_chemical_name_systematic
;
Poly[[tetra-μ-iodido-μ₄-(4,4'-bipyridazine)-
κ⁴N¹:N²:N^1'^:N^2'^-dicadmium(II)]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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                 115.855(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0106(6)
_cell_length_b                   14.3621(13)
_cell_length_c                   7.6850(6)
_cell_measurement_reflns_used    7188
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.84
_cell_volume                     795.65(12)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe imaging-plate diffraction system'
_diffrn_measurement_method       'φ oscillation scans'
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7188
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    10.420
_exptl_absorpt_correction_T_max  0.3232
_exptl_absorpt_correction_T_min  0.2421
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.762
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0173
_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)+(0.0207P)²+0.2521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                1768
_reflns_number_total             1913
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            eg3098.cif
_cod_data_source_block           III
_cod_original_cell_volume        795.65(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018606
_cod_database_fobs_code          2018606
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
_atom_site_symmetry_multiplicity
Cd Cd1 -0.02645(3) 0.237346(13) 0.08695(3) 0.01730(6) Uani d . 1 1
I I1 -0.00055(3) 0.400707(11) 0.32771(3) 0.01966(6) Uani d . 1 1
I I2 -0.27868(3) 0.157754(13) 0.23005(3) 0.02287(6) Uani d . 1 1
N N1 0.2386(3) 0.18598(15) 0.5499(3) 0.0176(5) Uani d . 1 1
N N2 0.2208(3) 0.16096(14) 0.3743(4) 0.0166(4) Uani d . 1 1
C C1 0.3685(4) 0.14507(18) 0.7044(4) 0.0193(5) Uani d . 1 1
H H1 0.3874 0.1668 0.8270 0.023 Uiso calc R 1 1
C C2 0.4787(4) 0.07162(19) 0.6957(4) 0.0193(5) Uani d . 1 1
H H2 0.5686 0.0442 0.8088 0.023 Uiso calc R 1 1
C C3 0.4510(3) 0.04078(16) 0.5152(4) 0.0145(5) Uani d . 1 1
C C4 0.3221(4) 0.09249(17) 0.3565(4) 0.0163(5) Uani d . 1 1
H H4 0.3080 0.0772 0.2319 0.020 Uiso calc R 1 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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N2 Cd1 N1 . 4_565 84.78(8) y
N1 Cd1 I1 4_565 . 83.71(5) ?
N1 Cd1 I1 4_565 4_565 84.50(5) ?
N1 Cd1 I2 4_565 . 165.97(6) y
N1 Cd1 I2 4_565 4_565 86.67(5) ?
N2 Cd1 I1 . . 89.02(5) y
N2 Cd1 I1 . 4_565 92.34(5) y
N2 Cd1 I2 . . 84.66(6) y
N2 Cd1 I2 . 4_565 171.43(6) y
I1 Cd1 I1 4_565 . 167.960(10) y
I1 Cd1 I2 4_565 . 105.137(10) y
I1 Cd1 I2 . . 86.900(9) y
I1 Cd1 I2 4_565 4_565 86.356(10) ?
I1 Cd1 I2 . 4_565 90.524(10) y
I2 Cd1 I2 . 4_565 103.856(11) y
Cd1 I1 Cd1 4_566 . 83.071(8) y
Cd1 I2 Cd1 . 4_566 81.223(8) y
C1 N1 N2 . . 118.6(2) ?
C1 N1 Cd1 . 4_566 117.61(19) ?
N2 N1 Cd1 . 4_566 120.42(16) ?
C4 N2 N1 . . 120.2(2) ?
C4 N2 Cd1 . . 121.62(19) ?
N1 N2 Cd1 . . 117.93(16) ?
N1 C1 C2 . . 123.8(3) ?
N1 C1 H1 . . 118.1 ?
C2 C1 H1 . . 118.1 ?
C3 C2 C1 . . 117.6(2) ?
C3 C2 H2 . . 121.2 ?
C1 C2 H2 . . 121.2 ?
C2 C3 C4 . . 115.8(2) ?
C2 C3 C3 . 3_656 123.2(3) ?
C4 C3 C3 . 3_656 121.0(3) ?
N2 C4 C3 . . 123.5(3) ?
N2 C4 H4 . . 118.3 ?
C3 C4 H4 . . 118.3 ?
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 N1 4_565 2.516(2) y
Cd1 N2 . 2.488(2) y
Cd1 I1 4_565 2.8816(3) y
Cd1 I1 . 2.9388(3) y
Cd1 I2 . 2.9217(3) y
Cd1 I2 4_565 3.0069(4) y
N1 C1 . 1.327(4) ?
N1 N2 . 1.343(4) ?
N2 C4 . 1.319(3) ?
C1 C2 . 1.396(4) ?
C1 H1 . 0.9400 ?
C2 C3 . 1.378(4) ?
C2 H2 . 0.9400 ?
C3 C4 . 1.417(3) ?
C3 C3 3_656 1.484(5) ?
C4 H4 . 0.9400 ?
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
N2 Cd1 I1 Cd1 . 4_566 -49.12(6)
N1 Cd1 I1 Cd1 4_565 4_566 -133.97(5)
I1 Cd1 I1 Cd1 4_565 4_566 -145.74(4)
I2 Cd1 I1 Cd1 . 4_566 35.593(9)
I2 Cd1 I1 Cd1 4_565 4_566 139.441(6)
N2 Cd1 I2 Cd1 . 4_566 55.23(5)
N1 Cd1 I2 Cd1 4_565 4_566 13.9(2)
I1 Cd1 I2 Cd1 4_565 4_566 146.214(7)
I1 Cd1 I2 Cd1 . 4_566 -34.074(7)
I2 Cd1 I2 Cd1 4_565 4_566 -123.849(12)
C1 N1 N2 C4 . . 4.7(4)
Cd1 N1 N2 C4 4_566 . -154.15(19)
C1 N1 N2 Cd1 . . 179.24(19)
Cd1 N1 N2 Cd1 4_566 . 20.4(2)
N1 Cd1 N2 C4 4_565 . -74.6(2)
I1 Cd1 N2 C4 4_565 . 9.7(2)
I2 Cd1 N2 C4 . . 114.6(2)
I1 Cd1 N2 C4 . . -158.4(2)
N1 Cd1 N2 N1 4_565 . 110.95(16)
I1 Cd1 N2 N1 4_565 . -164.80(17)
I2 Cd1 N2 N1 . . -59.81(17)
I1 Cd1 N2 N1 . . 27.17(17)
N2 N1 C1 C2 . . -5.6(4)
Cd1 N1 C1 C2 4_566 . 153.9(2)
N1 C1 C2 C3 . . 0.5(4)
C1 C2 C3 C4 . . 4.8(4)
C1 C2 C3 C3 . 3_656 -175.6(3)
N1 N2 C4 C3 . . 1.0(4)
Cd1 N2 C4 C3 . . -173.35(19)
C2 C3 C4 N2 . . -5.8(4)
C3 C3 C4 N2 3_656 . 174.6(3)
