`0'- and `8'-shaped complexes generated from a nano-sized oxadiazole-containing organic ligand with CdI~2~ and CuI
Liu, Zhao-Cai; Liu, Qi-Kui; Li, Yan-An; Ma, Jian-Ping; Dong, Yu-Bin; Acta Crystallographica Section C 70 (2014) 31–36; doi:10.1107/S2053229613031719

data_2019419
_publ_section_title
;
 `0'- and `8'-shaped complexes generated from a nano-sized
 oxadiazole-containing organic ligand with CdI~2~ and CuI
;
_journal_coeditor_code           BG3166
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              31
_journal_page_last               36
_journal_paper_doi               10.1107/S2053229613031719
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd I2 (C30 H20 N4 O)], C H2 Cl2'
_chemical_formula_moiety         'C30 H20 Cd I2 N4 O, C H2 Cl2'
_chemical_formula_sum            'C31 H22 Cd Cl2 I2 N4 O'
_chemical_formula_weight         903.63
_chemical_name_systematic
'(2,5-Bis{2-methyl-5-[2-(pyridin-3-yl-\k<i>N</i>)ethenyl]phenyl}-1,3,4-oxadiazole)diiodidocadmium(II) dichloromethane monosolvate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   7.039(2)
_cell_length_b                   15.838(5)
_cell_length_c                   28.799(9)
_cell_measurement_reflns_used    5009
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.657
_cell_measurement_theta_min      2.894
_cell_volume                     3210.6(17)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            16042
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    2.801
_exptl_absorpt_correction_T_max  0.7299
_exptl_absorpt_correction_T_min  0.6787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.118
_refine_diff_density_min         -1.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0856P)^2^+2.7184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                2357
_reflns_number_total             3134
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg3166sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        3210.4(18)
_cod_database_code               2019419