A Chiral Porous Metal-Organic Framework for Highly Sensitive and Enantioselective Fluorescence Sensing of Amino Alcohols
Marcela M. Wanderley; Cheng Wang; Chuan-De Wu; Wenbin Lin; Journal of the American Chemical Society 134 (2012) 9050–9053; doi:10.1021/ja302110d

data_4118008
_publ_section_title
;
 A Chiral Porous Metal-Organic Framework for Highly Sensitive and
 Enantioselective Fluorescence Sensing of Amino Alcohols
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9050
_journal_page_last               9053
_journal_paper_doi               10.1021/ja302110d
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C48 H24 Cd2 O12'
_chemical_formula_weight         1017.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 108.465(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   43.6263(18)
_cell_length_b                   13.2340(7)
_cell_length_c                   13.8249(7)
_cell_measurement_temperature    183(2)
_cell_volume                     7570.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(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  0.0795
_diffrn_reflns_av_sigmaI/netI    0.1451
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23447
_diffrn_reflns_theta_full        22.67
_diffrn_reflns_theta_max         22.67
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    0.893
_exptl_crystal_F_000             2016
_refine_diff_density_max         0.960
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         9979
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.1866
_refine_ls_R_factor_gt           0.1242
_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^)+(0.0100P)^2^+266.9800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2607
_refine_ls_wR_factor_ref         0.2828
_reflns_number_gt                4425
_reflns_number_total             9979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja302110d_si_001.cif
_cod_data_source_block           d
_cod_database_code               4118008