Cadmium(II) chloride, bromide and iodide complexes with 4,4'-bipyridazine: when are diazine and halide bridges (in)compatible?
Domasevitch, Konstantin V.; Rusanova, Julia A.; Gural'skiy, Ilya A.; Solntsev, Pavlo V.; Acta Crystallographica Section C 68 (2012) m295–m299; doi:10.1107/S0108270112038048

data_2018606
_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-\m-iodido-\m~4~-(4,4'-bipyridazine)-
\k^4^<i>N</i>^1^:<i>N</i>^2^:<i>N</i>^1'^:<i>N</i>^2'^-dicadmium(II)]
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_cell_angle_beta                 115.855(8)
_cell_angle_gamma                90.00
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_cell_length_c                   7.6850(6)
_cell_measurement_reflns_used    7188
_cell_measurement_temperature    223(2)
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_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       '\f 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
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0
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'[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
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_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
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_refine_diff_density_min         -0.762
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_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/[\s^2^(Fo^2^)+(0.0207P)^2^+0.2521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0400
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_reflns_threshold_expression     I>2\s(I)
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_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