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_4108512
_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            'C26 H12 Cu O6'
_chemical_formula_weight         483.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           98
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 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                   24.5021(5)
_cell_length_b                   24.5021(5)
_cell_length_c                   71.8088(19)
_cell_measurement_temperature    243(2)
_cell_volume                     43110.6(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1334
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            66788
_diffrn_reflns_theta_full        50.19
_diffrn_reflns_theta_max         50.19
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.8701
_exptl_absorpt_correction_T_min  0.8140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    0.296
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         10956
_refine_ls_number_restraints     307
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0844
_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^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2150
_refine_ls_wR_factor_ref         0.2318
_reflns_number_gt                5975
_reflns_number_total             10956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804944r_si_001_3.cif
_cod_data_source_block           r
_cod_original_cell_volume        43110(2)
_cod_database_code               4108512