`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_2019420
_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          '[Cu2 I2 (C30 H20 N4 O)2]'
_chemical_formula_moiety         'C60 H40 Cu2 I2 N8 O2'
_chemical_formula_sum            'C60 H40 Cu2 I2 N8 O2'
_chemical_formula_weight         1285.88
_chemical_name_systematic
Di-\m-iodido-bis[(2,5-bis{2-methyl-5-[2-(pyridin-3-yl-\k<i>N</i>)ethenyl]phenyl}-1,3,4-oxadiazole)copper(I)]
_space_group_IT_number           2
_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           SHELXL-97
_cell_angle_alpha                88.717(2)
_cell_angle_beta                 85.154(2)
_cell_angle_gamma                67.344(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4320(15)
_cell_length_b                   10.5080(18)
_cell_length_c                   14.238(2)
_cell_measurement_reflns_used    3357
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.932
_cell_measurement_theta_min      2.348
_cell_volume                     1297.5(4)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6918
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    2.062
_exptl_absorpt_correction_T_max  0.8203
_exptl_absorpt_correction_T_min  0.5322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.542
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0511P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                4132
_reflns_number_total             4803
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg3166sup1.cif
_cod_data_source_block           III
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2019420
_cod_database_fobs_code          2019420