Two unique self-penetrating metal‒organic frameworks based on flexible tripodal ligands, Cu(ii) and N-containing bridging ligands
Han, Zheng-Bo; Zhang, Ming-Yang; Yuan, Da-Qiang; Fu, Shuai; Zhang, Guo-Xin; Wang, Xiao-Fang; CrystEngComm 13 (2011) 6945–; doi:10.1039/c1ce05749a

data_7206814
_publ_section_title
;
 Two unique self-penetrating metal--organic frameworks based on flexible
 tripodal ligands, Cu(ii) and N-containing bridging ligands
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              6945
_journal_paper_doi               10.1039/c1ce05749a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C50 H60 Cu3 N10 O22'
_chemical_formula_weight         1343.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 92.326(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.005(6)
_cell_length_b                   17.221(3)
_cell_length_c                   16.817(3)
_cell_measurement_temperature    293(2)
_cell_volume                     11287(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_method       '\w scan'
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31213
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.7642
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5544
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         11000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0812P)^2^+33.7453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                8080
_reflns_number_total             11000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05749a.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7206814