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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/2/01/86/2018605.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_2018605
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 Br2 (C8 H6 N4)]'
_chemical_formula_moiety         'C8 H6 Br2 Cd N4'
_chemical_formula_sum            'C8 H6 Br2 Cd N4'
_chemical_formula_weight         430.39
_chemical_name_systematic
;Poly[di-μ-bromido-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                   11.7549(8)
_cell_length_b                   11.9619(8)
_cell_length_c                   7.8690(6)
_cell_measurement_reflns_used    5866
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      2.43
_cell_volume                     1106.47(14)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5866
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.166
_exptl_absorpt_correction_T_max  0.3402
_exptl_absorpt_correction_T_min  0.2748
_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    2.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.925
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0238
_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)+(0.0474P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                722
_reflns_number_total             776
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            eg3098.cif
_cod_data_source_block           II
_cod_database_code               2018605
_cod_database_fobs_code          2018605
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 0.48906(2) 0.2500 0.01521(13) Uani d S 1 4
Br Br1 0.5000 0.33898(2) -0.00780(4) 0.02267(14) Uani d S 1 2
N N1 0.7021(2) 0.50009(17) 0.2500 0.0218(6) Uani d S 1 2
N N2 0.7611(2) 0.4047(2) 0.2500 0.0312(7) Uani d S 1 2
C C1 0.7570(3) 0.5969(2) 0.2500 0.0292(8) Uani d S 1 2
H H1 0.7136 0.6630 0.2500 0.035 Uiso calc SR 1 2
C C2 0.8738(3) 0.6065(2) 0.2500 0.0275(7) Uani d S 1 2
H H2 0.9092 0.6769 0.2500 0.033 Uiso calc SR 1 2
C C3 0.9377(2) 0.5090(2) 0.2500 0.0159(6) Uani d S 1 2
C C4 0.8730(3) 0.4094(2) 0.2500 0.0309(8) Uani d S 1 2
H H4 0.9129 0.3413 0.2500 0.037 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'
Br Br -0.2901 2.4595 '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_655 173.64(10) y
N1 Cd1 Br1 . . 92.11(3) y
N1 Cd1 Br1 . 10_556 92.11(3) ?
N1 Cd1 Br1 . 2_665 87.67(4) y
Br1 Cd1 Br1 . 10_556 96.987(17) y
Br1 Cd1 Br1 . 9_665 88.689(10) y
Br1 Cd1 Br1 2_665 9_665 85.635(15) y
Br1 Cd1 Br1 . 2_665 174.324(13) y
Cd1 Br1 Cd1 . 9_665 91.311(10) y
N1 Cd1 Br1 3_655 . 92.11(3) ?
N1 Cd1 Br1 3_655 10_556 92.11(3) ?
N1 Cd1 Br1 3_655 2_665 87.67(4) ?
Br1 Cd1 Br1 10_556 2_665 88.689(10) ?
N1 Cd1 Br1 . 9_665 87.67(4) ?
N1 Cd1 Br1 3_655 9_665 87.67(4) ?
Br1 Cd1 Br1 10_556 9_665 174.324(13) ?
C1 N1 N2 . . 119.6(3) ?
C1 N1 Cd1 . . 122.3(2) ?
N2 N1 Cd1 . . 118.11(18) ?
C4 N2 N1 . . 118.8(3) ?
N1 C1 C2 . . 123.8(3) ?
N1 C1 H1 . . 118.1 ?
C2 C1 H1 . . 118.1 ?
C1 C2 C3 . . 118.0(3) ?
C1 C2 H2 . . 121.0 ?
C3 C2 H2 . . 121.0 ?
C2 C3 C4 . . 114.7(3) ?
C2 C3 C3 . 3_755 122.77(17) ?
C4 C3 C3 . 3_755 122.53(17) ?
N2 C4 C3 . . 125.0(3) ?
N2 C4 H4 . . 117.5 ?
C3 C4 H4 . . 117.5 ?
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 . 2.380(3) y
Cd1 N1 3_655 2.380(3) ?
Cd1 Br1 . 2.7089(4) y
Cd1 Br1 10_556 2.7089(4) ?
Cd1 Br1 2_665 2.8041(3) y
Cd1 Br1 9_665 2.8041(3) ?
N1 C1 . 1.326(4) ?
N1 N2 . 1.335(3) ?
N2 C4 . 1.316(4) ?
C1 C2 . 1.379(4) ?
C1 H1 . 0.9400 ?
C2 C3 . 1.386(4) ?
C2 H2 . 0.9400 ?
C3 C4 . 1.413(4) ?
C3 C3 3_755 1.465(6) ?
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 Br1 Cd1 . 9_665 -87.62(4)
N1 Cd1 Br1 Cd1 3_655 9_665 87.62(4)
Br1 Cd1 Br1 Cd1 10_556 9_665 180.0
Br1 Cd1 Br1 Cd1 9_665 9_665 0.0
Br1 Cd1 N1 C1 . . 131.463(9)
Br1 Cd1 N1 C1 10_556 . -131.463(9)
Br1 Cd1 N1 C1 2_665 . -42.861(8)
Br1 Cd1 N1 C1 9_665 . 42.861(8)
Br1 Cd1 N1 N2 . . -48.537(9)
Br1 Cd1 N1 N2 10_556 . 48.537(9)
Br1 Cd1 N1 N2 2_665 . 137.139(8)
Br1 Cd1 N1 N2 9_665 . -137.139(8)
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
