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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/2/01/86/2018604.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_2018604
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          '[Cd Cl2 (C8 H6 N4)]'
_chemical_formula_moiety         'C8 H6 Cd Cl2 N4'
_chemical_formula_sum            'C8 H6 Cd Cl2 N4'
_chemical_formula_weight         341.47
_chemical_name_systematic
;Poly[di-μ-chlorido-μ-(4,4'-bipyridazine)-κ²N¹:N^1'^-
cadmium(II)]
;
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7374(10)
_cell_length_b                   11.6511(10)
_cell_length_c                   7.5484(8)
_cell_measurement_reflns_used    3205
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.46
_cell_volume                     1032.27(17)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3205
_diffrn_reflns_theta_full        28.12
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.600
_exptl_absorpt_correction_T_max  0.7123
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.682
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0285
_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)+(0.0524P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                625
_reflns_number_total             706
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            eg3098.cif
_cod_data_source_block           I
_cod_database_code               2018604
_cod_database_fobs_code          2018604
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, 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_symmetry_multiplicity
Cd Cd1 0.5000 0.49083(3) 0.2500 0.01733(16) Uani d S 1 4
Cl Cl1 0.5000 0.34280(7) -0.00696(11) 0.0195(2) Uani d S 1 2
N N1 0.7016(3) 0.4997(2) 0.2500 0.0206(7) Uani d S 1 2
N N2 0.7607(3) 0.4016(3) 0.2500 0.0263(7) Uani d S 1 2
C C1 0.7567(3) 0.5992(3) 0.2500 0.0226(8) Uani d S 1 2
H H1 0.7138 0.6674 0.2500 0.027 Uiso calc SR 1 2
C C2 0.8743(3) 0.6075(3) 0.2500 0.0254(8) Uani d S 1 2
H H2 0.9106 0.6794 0.2500 0.031 Uiso calc SR 1 2
C C3 0.9365(3) 0.5078(3) 0.2500 0.0169(7) Uani d S 1 2
C C4 0.8740(3) 0.4059(3) 0.2500 0.0265(9) Uani d S 1 2
H H4 0.9143 0.3362 0.2500 0.032 Uiso calc SR 1 2
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'
Cl Cl 0.1484 0.1585 '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 Cd1 N1 3_655 . 174.99(12) y
N1 Cd1 Cl1 3_655 . 91.66(4) ?
N1 Cd1 Cl1 . . 91.66(4) y
N1 Cd1 Cl1 3_655 10_556 91.66(4) ?
N1 Cd1 Cl1 . 10_556 91.66(4) ?
N1 Cd1 Cl1 . 2_665 88.18(4) y
Cl1 Cd1 Cl1 . 10_556 96.72(4) y
N1 Cd1 Cl1 3_655 2_665 88.18(5) ?
Cl1 Cd1 Cl1 . 2_665 175.07(3) y
Cl1 Cd1 Cl1 10_556 2_665 88.22(3) ?
N1 Cd1 Cl1 3_655 9_665 88.18(4) ?
N1 Cd1 Cl1 . 9_665 88.18(4) ?
Cl1 Cd1 Cl1 . 9_665 88.22(3) y
Cl1 Cd1 Cl1 10_556 9_665 175.07(3) ?
Cl1 Cd1 Cl1 2_665 9_665 86.85(4) y
Cd1 Cl1 Cd1 . 9_665 91.78(3) y
C1 N1 N2 . . 119.6(4) ?
C1 N1 Cd1 . . 121.7(2) ?
N2 N1 Cd1 . . 118.8(2) ?
C4 N2 N1 . . 119.1(3) ?
N1 C1 C2 . . 123.1(4) ?
N1 C1 H1 . . 118.4 ?
C2 C1 H1 . . 118.4 ?
C3 C2 C1 . . 118.2(4) ?
C3 C2 H2 . . 120.9 ?
C1 C2 H2 . . 120.9 ?
C2 C3 C4 . . 116.1(3) ?
C2 C3 C3 . 3_755 122.1(2) ?
C4 C3 C3 . 3_755 121.7(2) ?
N2 C4 C3 . . 123.9(4) ?
N2 C4 H4 . . 118.1 ?
C3 C4 H4 . . 118.1 ?
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 3_655 2.368(3) ?
Cd1 N1 . 2.368(3) y
Cd1 Cl1 . 2.5955(9) y
Cd1 Cl1 10_556 2.5955(9) ?
Cd1 Cl1 2_665 2.6688(9) y
Cd1 Cl1 9_665 2.6688(9) ?
N1 C1 . 1.328(5) ?
N1 N2 . 1.337(4) ?
N2 C4 . 1.330(5) ?
C1 C2 . 1.383(5) ?
C1 H1 . 0.9400 ?
C2 C3 . 1.372(5) ?
C2 H2 . 0.9400 ?
C3 C4 . 1.395(5) ?
C3 C3 3_755 1.491(7) ?
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
N1 Cd1 Cl1 Cd1 3_655 9_665 88.13(5)
N1 Cd1 Cl1 Cd1 . 9_665 -88.13(5)
Cl1 Cd1 Cl1 Cd1 10_556 9_665 180.0
Cl1 Cd1 Cl1 Cd1 9_665 9_665 0.0
Cl1 Cd1 N1 C1 . . 131.62(2)
Cl1 Cd1 N1 C1 10_556 . -131.62(2)
Cl1 Cd1 N1 C1 2_665 . -43.451(19)
Cl1 Cd1 N1 C1 9_665 . 43.451(19)
Cl1 Cd1 N1 N2 . . -48.38(2)
Cl1 Cd1 N1 N2 10_556 . 48.38(2)
Cl1 Cd1 N1 N2 2_665 . 136.549(19)
Cl1 Cd1 N1 N2 9_665 . -136.549(19)
C1 N1 N2 C4 . . 0.0
Cd1 N1 N2 C4 . . 180.0
N2 N1 C1 C2 . . 0.0
Cd1 N1 C1 C2 . . 180.0
N1 C1 C2 C3 . . 0.0
C1 C2 C3 C4 . . 0.0
C1 C2 C3 C3 . 3_755 180.0
N1 N2 C4 C3 . . 0.0
C2 C3 C4 N2 . . 0.0
C3 C3 C4 N2 3_755 . 180.0
