First chiral selenium ylides used for asymmetric conversion of aldehydes into epoxides
Takada, Hiroya; Metzner, Patrick; Philouze, Christian; Chemical Communications  (2001) 2350–; doi:10.1039/b106063p

data_7114720
_publ_section_title
;
 First chiral selenium ylides used for asymmetric conversion of aldehydes
 into epoxides
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2350
_journal_paper_doi               10.1039/b106063p
_journal_year                    2001
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C3 H6 Br Se0.50 '
_chemical_formula_sum            'C3 H6 Br Se0.5'
_chemical_formula_weight         161.46
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_audit_creation_date             19101-08-21
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.009(3)
_cell_length_b                   9.009(3)
_cell_length_c                   12.21(1)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      12.2
_cell_measurement_theta_min      10.4
_cell_volume                     991.0(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  CAD-4
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.06280
_diffrn_orient_matrix_UB_12      0.06047
_diffrn_orient_matrix_UB_13      -0.05066
_diffrn_orient_matrix_UB_21      0.06335
_diffrn_orient_matrix_UB_22      -0.08883
_diffrn_orient_matrix_UB_23      -0.01495
_diffrn_orient_matrix_UB_31      -0.06605
_diffrn_orient_matrix_UB_32      -0.02780
_diffrn_orient_matrix_UB_33      -0.06252
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1786
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6033
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        3.08
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    11.806
_exptl_absorpt_correction_T_max  1.972
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   XABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             608.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.76
_refine_diff_density_min         -1.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     42
_refine_ls_number_reflns         436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.0040
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0358
_refine_ls_wR_factor_ref         0.0358
_reflns_number_gt                436
_reflns_number_total             911
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b106063p.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        991.0(7)
_cod_original_sg_symbol_H-M      'P 43 21 2  '
_cod_original_formula_sum        'C3 H6 Br Se0.50 '
_cod_database_code               7114720