Chiral Metal‒Organic Framework as a Platform for Cooperative Catalysis in Asymmetric Cyanosilylation of Aldehydes
Zhu, Chengfeng; Xia, Qingchun; Chen, Xu; Liu, Yan; Du, Xia; Cui, Yong; ACS Catalysis 6 (2016) 7590–; doi:10.1021/acscatal.6b02359

data_4513971
_publ_section_title
;
 Chiral Metal--Organic Framework as a Platform for Cooperative Catalysis
 in Asymmetric Cyanosilylation of Aldehydes
;
_journal_issue                   11
_journal_name_full               'ACS Catalysis'
_journal_page_first              7590
_journal_paper_doi               10.1021/acscatal.6b02359
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C84 H84 Cd2 Cu N4 O16 V'
_chemical_formula_weight         1744.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           17
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c 2'
_symmetry_space_group_name_H-M   'P 2 2 21'
_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            4
_cell_length_a                   33.9506(14)
_cell_length_b                   35.3214(12)
_cell_length_c                   13.4377(5)
_cell_measurement_reflns_used    18975
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      1.25
_cell_volume                     16114.3(10)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0975
_diffrn_reflns_av_sigmaI/netI    0.1092
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            55740
_diffrn_reflns_theta_full        55.00
_diffrn_reflns_theta_max         55.00
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    2.982
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    0.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.489
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.357(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         18975
_refine_ls_number_restraints     267
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0978
_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^)+(0.1550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2471
_refine_ls_wR_factor_ref         0.2666
_reflns_number_gt                12834
_reflns_number_total             18975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs6b02359_si_002.cif
_cod_data_source_block           2_Cd2(VOLCuL)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4513970--4513971.cif.
;
_cod_original_sg_symbol_H-M      P222(1)
_cod_database_code               4513971