Chirality-Controlled and Solvent-Templated Catenation Isomerism in Metal-Organic Frameworks
Liqing Ma; Wenbin Lin; Journal of the American Chemical Society 130 (2008) 13834–13835; doi:10.1021/ja804944r

data_4108511
_publ_section_title
;
 Chirality-Controlled and Solvent-Templated Catenation Isomerism in
 Metal-Organic Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13834
_journal_page_last               13835
_journal_paper_doi               10.1021/ja804944r
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C52 H31 Cu2 O12'
_chemical_formula_weight         974.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            16
_cell_length_a                   24.5467(12)
_cell_length_b                   24.5467(12)
_cell_length_c                   72.387(6)
_cell_measurement_temperature    293(2)
_cell_volume                     43616(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0958
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            51583
_diffrn_reflns_theta_full        20.84
_diffrn_reflns_theta_max         20.84
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.8186
_exptl_absorpt_correction_T_min  0.7880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    0.594
_exptl_crystal_description       Block
_exptl_crystal_F_000             7952
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         11448
_refine_ls_number_restraints     644
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.1575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2248
_reflns_number_gt                4606
_reflns_number_total             11448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804944r_si_001_2.cif
_cod_data_source_block           e
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4108511