Desymmetrizing Enantio- and Diastereoselective Selenoetherification through Supramolecular Catalysis
See, Jie Yang; Yang, Hui; Zhao, Yu; Wong, Ming Wah; Ke, Zhihai; Yeung, Ying-Yeung; ACS Catalysis 8 (2018) 850–; doi:10.1021/acscatal.7b03510

data_4514341
_publ_section_title
;
 Desymmetrizing Enantio- and Diastereoselective Selenoetherification
 through Supramolecular Catalysis
;
_journal_issue                   2
_journal_name_full               'ACS Catalysis'
_journal_page_first              850
_journal_paper_doi               10.1021/acscatal.7b03510
_journal_volume                  8
_journal_year                    2018
_chemical_absolute_configuration rm
_chemical_formula_sum            'C25 H21 F N2 O7 Se'
_chemical_formula_weight         559.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.561(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.722(2)
_cell_length_b                   6.1683(14)
_cell_length_c                   19.747(4)
_cell_measurement_reflns_used    898
_cell_measurement_temperature    446(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.59
_cell_volume                     1155.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      446(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17433
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.556
_diffrn_reflns_theta_min         2.113
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
; 
 Flack x determined using 2453 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.019(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6401
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0151P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0702
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                5985
_reflns_number_total             6401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs7b03510_si_006.cif
_cod_data_source_block           g090
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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.

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4514341--4514343.cif.
;
_cod_original_cell_volume        1155.9(4)
_cod_database_code               4514341
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              29393
_shelx_hkl_checksum              90061