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_7206815
_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            'C22 H22 Cu N5 O9.5'
_chemical_formula_weight         571.99
_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                 102.614(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.352(3)
_cell_length_b                   10.6369(14)
_cell_length_c                   26.107(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5244.3(12)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13905
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.8312
_exptl_absorpt_correction_T_min  0.7341
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.722
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0742
_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^)+(0.1296P)^2^+28.8775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2188
_reflns_number_gt                3946
_reflns_number_total             4939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05749a.txt
_cod_data_source_block           1
_cod_original_cell_volume        5244.3(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C22 H22 Cu N5 O9.50'
_cod_database_code               7206815