A Perfectly Square-Planar Tetracoordinated Oxygen in a Tetracopper Cluster-Based Coordination Polymer
Xian-Ming Zhang; Jin Lv; Fang Ji; Hai-Shun Wu; Haijun Jiao; Paul V. R. Schleyer; Journal of the American Chemical Society 133 (2011) 4788–4790; doi:10.1021/ja201525a

data_4105894
_publ_contact_author
;
      'Zhang, Xian-Ming'
      School of Chemistry & Material Science
      Shanxi Normal University
      Linfen 041004
      Shanxi Province
      P. R. China
;
_publ_contact_author_email       zhangxm@dns.sxnu.edu.cn
_publ_contact_author_fax         86-357-2051402
_publ_contact_author_phone       86-357-2051402
_publ_section_title
;
 A Perfectly Square-Planar Tetracoordinated Oxygen in a Tetracopper
 Cluster-Based Coordination Polymer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4788
_journal_page_last               4790
_journal_paper_doi               10.1021/ja201525a
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C12 H28 Cl2 Cu8 N48 O11'
_chemical_formula_weight         1600.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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            2
_cell_length_a                   13.1544(9)
_cell_length_b                   13.1544(9)
_cell_length_c                   12.0402(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2083.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8724
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    4.248
_exptl_absorpt_correction_T_max  0.7847
_exptl_absorpt_correction_T_min  0.3100
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS,SHELXS-97
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.551
_exptl_crystal_description       needle
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.442
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1256
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0924P)^2^+28.8366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                1174
_reflns_number_total             1256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja201525a_si_002.cif
_cod_data_source_block           cu
_cod_database_code               4105894