The coordination chemistry of two symmetric double-armed oxadiazole-bridged organic ligands with copper salts
Wu, Xiang-Wen; Xin, Meng-Meng; Ma, Jian-Ping; Wu, Zhen-Hua; Dong, Yu-Bin; Acta Crystallographica Section C 69 (2013) 601–605; doi:10.1107/S0108270113010913

data_2018983
_publ_section_title
;
 The coordination chemistry of two symmetric double-armed
 oxadiazole-bridged organic ligands with copper salts
;
_journal_coeditor_code           OV3026
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              601
_journal_page_last               605
_journal_paper_doi               10.1107/S0108270113010913
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu4 I4 (C2 H3 N)2 (C28 H20 N4 O5)2]'
_chemical_formula_moiety         'C60 H46 Cu4 I4 N10 O10'
_chemical_formula_sum            'C60 H46 Cu4 I4 N10 O10'
_chemical_formula_weight         1828.82
_chemical_name_systematic
;Diacetonitriledi-\m~3~-iodido-di-\m~2~-iodido-bis(4-methyl-{5-[5-methyl-2-(pyridin-4-ylcarbonyloxy)phenyl]-1,3,4-oxadiazol-2-yl}phenyl
pyridine-4-carboxylate)tetracopper(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           SHELXL97
_cell_angle_alpha                96.709(4)
_cell_angle_beta                 102.843(4)
_cell_angle_gamma                108.464(4)
_cell_formula_units_Z            1
_cell_length_a                   9.260(2)
_cell_length_b                   12.597(3)
_cell_length_c                   15.623(4)
_cell_measurement_reflns_used    2048
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.504
_cell_measurement_theta_min      2.412
_cell_volume                     1650.4(7)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008), POV-ray (Cason, 2003) and DIAMOND
(Brandenburg, 2009)
;
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8387
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    3.204
_exptl_absorpt_correction_T_max  0.8562
_exptl_absorpt_correction_T_min  0.6119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0458P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                4168
_reflns_number_total             5713
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3026.cif
_cod_data_source_block           II
_cod_original_cell_volume        1650.6(7)
_cod_database_code               2018983
_cod_database_fobs_code          2018983