Generation of Chirality in a Two-Component Molecular Crystal of Acridine and Diphenylacetic Acid and Its Absolute Asymmetric Photodecarboxylating Condensation
Hideko Koshima; Kuiling Ding; Yosuke Chisaka; Teruo Matsuura; Journal of the American Chemical Society 118 (1996) 12059–12065; doi:10.1021/ja961106q

data_4117213
_publ_contact_author
;
Hideko Koshima
Department of Materials Chemistry Faculty of Science and Technology, 
RYUKOKU  UNIVERSITY, Seta,  Otsu 520-21, Japan  
;
_publ_contact_author_email       ' koshima@chem.ryukoku.ac.jp '
_publ_contact_author_fax         ' (81)775-43-7483 '
_publ_contact_author_phone       ' (81)775-43-7479 '
_publ_section_title
;
 Generation of Chirality in a Two-Component Molecular Crystal of Acridine
 and Diphenylacetic Acid and Its Absolute Asymmetric Photodecarboxylating
 Condensation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12059
_journal_page_last               12065
_journal_paper_doi               10.1021/ja961106q
_journal_volume                  118
_journal_year                    1996
_chemical_compound_source        'Synthesis in H. Koshima's laboratory'
_chemical_formula_moiety         'C14H12N1  CF3SO3'
_chemical_formula_structural     'C13H9N1Me  CF3SO3'
_chemical_formula_sum            'C28 H24 F3 N O3 S'
_chemical_formula_weight         511.56
_chemical_melting_point          408
_chemical_name_common
'Salt of methylated photocondensation product with trifluoromethanesulfonate'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             'Sat Apr 20 16:55:15 1996'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record             'Tues May 1 1996'
_cell_angle_alpha                90
_cell_angle_beta                 107.42(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.363(5)
_cell_length_b                   10.277(4)
_cell_length_c                   18.792(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      28.0
_cell_volume                     2462.4(15)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.02268
_diffrn_orient_matrix_UB_12      0.00544
_diffrn_orient_matrix_UB_13      -0.05568
_diffrn_orient_matrix_UB_21      0.07445
_diffrn_orient_matrix_UB_22      -0.01089
_diffrn_orient_matrix_UB_23      0.00022
_diffrn_orient_matrix_UB_31      -0.00967
_diffrn_orient_matrix_UB_32      -0.09654
_diffrn_orient_matrix_UB_33      -0.00316
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  14.12
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10456
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.86
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1064.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.670
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     672
_refine_ls_number_reflns         3445
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0650
_refine_ls_shift/esd_max         2.5570
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1020
_reflns_number_observed          3445
_reflns_number_total             3901
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ja961106q_3.cif
_cod_data_source_block
Salt_of_methylated_photoproduct_with_trifluoromethanesulfonate
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00090|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) + 0.00090|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2462(1)
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C28 H24 F3 N O3 S '
_cod_database_code               4117213