Engineering delocalizing π electronic [CuII3(μ3-OH)(μ-pz)3]2+ species into organometallic frameworks by Ag-π coordination
Zheng, Ling-Ling; Leng, Ji-Dong; Zheng, Shao-Liang; Zhaxi, Yong-Cuo; Zhang, Wei-Xiong; Tong, Ming-Liang; CrystEngComm 10 (2008) 1467–; doi:10.1039/b806202a

data_7202180
_publ_section_title
;
 Engineering delocalizing \p electronic [CuII3(\m3-OH)(\m-pz)3]2+
 species into organometallic frameworks by Ag-\p coordination
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1467
_journal_paper_doi               10.1039/b806202a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C90 H120 Ag4 Cu12 N68 O40 S2'
_chemical_formula_weight         4052.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.991(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9955(10)
_cell_length_b                   24.0892(19)
_cell_length_c                   21.0625(16)
_cell_measurement_temperature    123(2)
_cell_volume                     7048.2(9)
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_collection       'SMART, 1998.'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.1086
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27916
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.441
_exptl_absorpt_correction_T_max  0.7924
_exptl_absorpt_correction_T_min  0.6282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.301
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         13784
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0754
_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^)+(0.0727P)^2^+26.8437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1841
_reflns_number_gt                8983
_reflns_number_total             13784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806202a.txt
_cod_data_source_block           complex_2
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7202180