From Metallacyclophanes to 1-D Coordination Polymers: Role of Anions in Self-Assembly Processes of Copper(II) and 2,5-Bis(3-pyridyl)-1,3,4-oxadiazole
Miao Du; Xian-He Bu; Zheng Huang; Shen-Tan Chen; Ya-Mei Guo; Carmen Diaz; Joan Ribas; Inorganic Chemistry 42 (2003) 552–559; doi:10.1021/ic025851h

data_4312947
_publ_contact_author
; Xian-He Bu
  Department of Chemistry, Nankai University, Tianjin 300071,China
;
_publ_contact_author_email       buxh@nankai.edu.cn
_publ_section_title
;
 From Metallacyclophanes to 1-D Coordination Polymers: Role of Anions in
 Self-Assembly Processes of Copper(II) and
 2,5-Bis(3-pyridyl)-1,3,4-oxadiazole
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              552
_journal_page_last               559
_journal_paper_doi               10.1021/ic025851h
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C24 H36 Cl4 Cu2 N8 O28'
_chemical_formula_weight         1153.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 93.253(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.745(5)
_cell_length_b                   16.179(10)
_cell_length_c                   14.930(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2109(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  '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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8340
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.8210
_exptl_absorpt_correction_T_min  0.7714
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         3707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+3.8049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                2222
_reflns_number_total             3707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025851h-2_s2_1.cif
_cod_data_source_block           1
_cod_database_code               4312947