NAD(P)±NAD(P)H Models. 88. Stereoselection without Steric Effect but Controlled by Electronic Effect of a Carbonyl Group: Syn/Anti Reactivity Ratio, Kinetic Isotope Effect, and an Electron-Transfer Complex as a Reaction Intermediate
Atsuyoshi Ohno; Yoshiteru Ishikawa; Norimasa Yamazaki; Mutsuo Okamura; Yasushi Kawai; Journal of the American Chemical Society 120 (1998) 1186–1192; doi:10.1021/ja972804t

data_4116687
_publ_section_title
;
 NAD(P)+-NAD(P)H Models. 88. Stereoselection without Steric Effect but
 Controlled by Electronic Effect of a Carbonyl Group: Syn/Anti Reactivity
 Ratio, Kinetic Isotope Effect, and an Electron-Transfer Complex as a
 Reaction Intermediate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1186
_journal_page_last               1192
_journal_paper_doi               10.1021/ja972804t
_journal_volume                  120
_journal_year                    1998
_chemical_formula_moiety
;
C16 H17 N2 O 1+, 0.5(I 1-), 0.25(Zn Br4 2-)
;
_chemical_formula_sum            'C16 H17 Br I0.5 N2 O Zn0.5'
_chemical_formula_weight         429.37
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 123.07(1)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.480(6)
_cell_length_b                   10.205(5)
_cell_length_c                   26.793(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      20.1
_cell_volume                     6526(4)
_computing_cell_refinement
;
Rigaku/AFC Diffractometer Control (MSC, 1988)
;
_computing_data_collection
;
Rigaku/AFC Diffractometer Control (MSC, 1988)
;
_computing_data_reduction        'teXsan (MSC, 1993)'
_computing_structure_refinement  'teXsan (MSC, 1993)'
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.01318
_diffrn_orient_matrix_UB_12      0.07680
_diffrn_orient_matrix_UB_13      0.01234
_diffrn_orient_matrix_UB_21      0.02979
_diffrn_orient_matrix_UB_22      0.05568
_diffrn_orient_matrix_UB_23      0.00183
_diffrn_orient_matrix_UB_31      -0.02634
_diffrn_orient_matrix_UB_32      0.02454
_diffrn_orient_matrix_UB_33      -0.04275
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.139
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            6384
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         68.11
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        1.63
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.620
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3384.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.12
_refine_diff_density_min         -2.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.431
_refine_ls_goodness_of_fit_obs   1.588
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     375
_refine_ls_number_reflns         3614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_obs          0.0659
_refine_ls_shift/esd_max         0.0000
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0945
_refine_ls_wR_factor_obs         0.0826
_reflns_number_observed          3614
_reflns_number_total             6247
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja972804t_2.cif
_cod_data_source_block           11Me-MMPA+
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00063|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6526(3)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C16 H17 Br I0.50 N2 O Zn0.50 '
_cod_database_code               4116687