Cadmium(II) iodide and thiocyanate complexes adopted by polycyclic 1,4-bis(pyridazin-4-yl)benzene: interplay of coordination and π‒π stacking interactions
Degtyarenko, Anna S.; Domasevitch, Konstantin V.; Acta Crystallographica Section C 69 (2013) 219–224; doi:10.1107/S0108270113002801

data_2018840
_publ_section_title
;
 Cadmium(II) iodide and thiocyanate complexes adopted by polycyclic
 1,4-bis(pyridazin-4-yl)benzene: interplay of coordination and \p--\p
 stacking interactions
;
_journal_coeditor_code           TP3018
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              219
_journal_page_last               224
_journal_paper_doi               10.1107/S0108270113002801
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd (C14 H10 N4)4 (H2 O)2] [Cd2 I6]'
_chemical_formula_moiety         'C56 H44 Cd N16 O2 2+, Cd2 I6 2-'
_chemical_formula_sum            'C56 H44 Cd3 I6 N16 O2'
_chemical_formula_weight         2071.67
_chemical_name_systematic
;
Diaquatetrakis[1,4-bis(pyridazin-4-yl)benzene-\k<i>N</i>^2^]cadmium(II)
hexaiodidodicadmate(II)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                81.885(2)
_cell_angle_beta                 81.742(3)
_cell_angle_gamma                79.870(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0710(3)
_cell_length_b                   13.0867(5)
_cell_length_c                   15.2422(7)
_cell_measurement_reflns_used    18145
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      1.36
_cell_volume                     1557.26(11)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       \w
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18145
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.044
_exptl_absorpt_correction_T_max  0.5639
_exptl_absorpt_correction_T_min  0.4985
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face-indexed (SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.927
_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     385
_refine_ls_number_reflns         6320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0292
_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/[\s^2^(Fo^2^)+(0.0220P)^2^+0.7356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                4886
_reflns_number_total             6320
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tp3018.cif
_cod_data_source_block           I
_cod_database_code               2018840
_cod_database_fobs_code          2018840