Self-Assembly of Discrete and Polymeric Metal-Organic Frameworks via a Semirigid Glycoluril-Based Molecular Clip
Li, Yitao; Meng, Xianggao; Cao, Liping; Wang, Yuzhou; Yin, Guodong; Gao, Meng; Wen, Lili; Wu, Anxin; Crystal Growth & Design 8 (2008) 1645–; doi:10.1021/cg701090c

data_4503409
_publ_section_title
;
 Self-Assembly of Discrete and Polymeric Metal-Organic Frameworks via a
 Semirigid Glycoluril-Based Molecular Clip
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1645
_journal_paper_doi               10.1021/cg701090c
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C60 H76 Cu2 N16 O26'
_chemical_formula_weight         1564.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 96.68
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8860(12)
_cell_length_b                   13.799(2)
_cell_length_c                   33.903(5)
_cell_measurement_temperature    298(2)
_cell_volume                     3664.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1660
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            34973
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.9610
_exptl_absorpt_correction_T_min  0.8778
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         6445
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0791
_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^)+(0.1259P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2009
_refine_ls_wR_factor_ref         0.2244
_reflns_number_gt                4095
_reflns_number_total             6445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701090c-file006.cif
_cod_data_source_block           t
_cod_original_cell_volume        3664.2(10)
_cod_database_code               4503409