Photoactive Chiral Metal-Organic Frameworks for Light-Driven Asymmetric α-Alkylation of Aldehydes
Pengyan Wu; Cheng He; Jian Wang; Xiaojun Peng; Xuezhao Li; Yonglin An; Chunying Duan; Journal of the American Chemical Society 134 (2012) 14991–14999; doi:10.1021/ja305367j

data_4118589
_publ_section_title
;
 Photoactive Chiral Metal-Organic Frameworks for Light-Driven Asymmetric
 \a-Alkylation of Aldehydes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14991
_journal_page_last               14999
_journal_paper_doi               10.1021/ja305367j
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C34 H36 N4 O10 Zn2'
_chemical_formula_weight         791.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 91.75(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.789(14)
_cell_length_b                   22.29(3)
_cell_length_c                   16.53(2)
_cell_measurement_temperature    220(2)
_cell_volume                     3605(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1242
_diffrn_reflns_av_sigmaI/netI    0.1610
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29006
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.6967
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADSBA
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         11838
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.0734
_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 
 [0.00000+1.00000exp(1.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0546P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                5825
_reflns_number_total             11838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja305367j_si_004.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_database_code               4118589