Solvothermal Synthesis of a Stable Coordination Polymer with Copper-I-Copper-II Dimer Units: [Cu4{1,4-C6H4(COO)2}3(4,4'-bipy)2]n
Samuel M-F. Lo; Stephen S-Y. Chui; Lai-Yung Shek; Zhenyang Lin; Xi Xiang Zhang; Ge-hei Wen; Ian D. Williams; Journal of the American Chemical Society 122 (2000) 6293–6294; doi:10.1021/ja000416c

data_4116059
_publ_section_title
;
 Solvothermal Synthesis of a Stable Coordination Polymer with
 Copper-I-Copper-II Dimer Units: [Cu4{1,4-C6H4(COO)2}3(4,4'-bipy)2]n
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6293
_journal_page_last               6294
_journal_paper_doi               10.1021/ja000416c
_journal_volume                  122
_journal_year                    2000
_chemical_formula_moiety         'C22 H14 Cu2 N2 O6'
_chemical_formula_sum            'C22 H14 Cu2 N2 O6'
_chemical_formula_weight         529.43
_chemical_name_systematic
;
  ?
;
_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                74.42(3)
_cell_angle_beta                 74.58(2)
_cell_angle_gamma                84.77(3)
_cell_formula_units_Z            2
_cell_length_a                   10.024(3)
_cell_length_b                   10.220(3)
_cell_length_c                   10.727(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1020.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5059
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.128
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   'Semi-empirical based on psi-scans'
_exptl_crystal_colour            Dark-blue/black
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_description       Block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.7994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                3897
_reflns_number_total             4674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja000416c.cif
_cod_data_source_block           lo129
_cod_database_code               4116059