Novel Photocoupling Reaction in Two-Component Crystals of Tetracyanobenzene with Benzyl Cyanide
Yoshikatsu Ito; Sotaro Endo; Shigeru Ohba; Journal of the American Chemical Society 119 (1997) 5974–5975; doi:10.1021/ja964451o

data_4116986
_publ_contact_author
; Dr. Shigeru Ohba
  Department of Chemistry
  Faculty of Science and Technology
  Keio University
  Hiyoshi 3-14-1, Kohoku-ku
  Yokohama, 223
  Japan
;
_publ_contact_author_email       ohba@chem.keio.ac.jp
_publ_contact_author_fax         '(81) 45 563 5967'
_publ_contact_author_phone       '(81) 45 563 1141 ext 3912'
_publ_section_title
;
 Novel Photocoupling Reaction in Two-Component Crystals of
 Tetracyanobenzene with Benzyl Cyanide
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5974
_journal_page_last               5975
_journal_paper_doi               10.1021/ja964451o
_journal_volume                  119
_journal_year                    1997
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C18 H9 N5          '
_chemical_formula_sum            'C18 H9 N5'
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_atom_type_scat_source           'International Tables (1974)'
_audit_creation_date             96-12-11
_audit_update_record
;
?   
;
_cell_angle_alpha                103.19(2)
_cell_angle_beta                 105.65(2)
_cell_angle_gamma                78.45(2)
_cell_formula_units_Z            2
_cell_length_a                   7.721(2)
_cell_length_b                   13.393(3)
_cell_length_c                   7.219(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      13.4
_cell_measurement_theta_min      11.8
_cell_volume                     692.2(3)
_computing_cell_refinement
; AFC/MSC Diffractometer Control Program 
(Rigaku Corporation, 1993)
;
_computing_data_collection       ' AFC/MSC Diffractometer Control Program '
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_computing_molecular_graphics    CRYSTAN-GM
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_computing_structure_refinement  CRYSTAN-GM
_computing_structure_solution
' CRYSTAN-GM (Edwards, Gilmore, Mackay & Stewart, 1995)'
_diffrn_ambient_temperature      299
_diffrn_measurement_device       'Rigaku AFC-5     '
_diffrn_measurement_method       '\q-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2631
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.9915
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       needle
_exptl_crystal_F_000             304.0
_exptl_crystal_preparation       'grown from MeCN-EtOH (1:1) solution'
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_refine_ls_shift/esd_max         0.47
_refine_ls_shift/esd_mean        0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s ^2^(F) + 0.01F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0670
_reflns_number_observed          1543
_reflns_number_total             2430
_reflns_observed_criterion       '|F~o~| > 3\s(|F~o~|)              '
_cod_data_source_file            ja964451o_2.cif
_cod_data_source_block           phq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s ^2^(F) + 0.01F^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^(F) +
0.01F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4116986