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_2018604
_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-\m-chlorido-\m-(4,4'-bipyridazine)-\k^2^<i>N</i>^1^:<i>N</i>^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       '\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  0.0377
_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
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_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/[\s^2^(Fo^2^)+(0.0524P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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>2\s(I)
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