Synthesis of 9-cyanophenanthrene–furan and –benzene cyclodimers and their reversion
Noh, Taehee; Jeon, Kyungmoon; Jeong, Youngmee; Jang, Shinho; Min, Kil Sik; Journal of the Chemical Society, Perkin Transactions 2  (1999) 1299–; doi:10.1039/a902714i

data_7213071
_publ_section_title
;
 Synthesis of 9-cyanophenanthrene--furan and --benzene cyclodimers and
 their reversion
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1299
_journal_paper_doi               10.1039/a902714i
_journal_year                    1999
_chemical_formula_sum            'C19 H13 N O'
_chemical_formula_weight         271.30
_space_group_IT_number           29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.4032(12)
_cell_length_b                   14.172(2)
_cell_length_c                   18.893(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2785.5(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0091
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2583
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.080
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             1136
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.887
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         2385
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.206
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_obs          0.0529
_refine_ls_shift/esd_max         -0.012
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1757
_refine_ls_wR_factor_obs         0.1161
_reflns_number_observed          1356
_reflns_number_total             2535
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            902714isup1.cif
_cod_data_source_block           no29
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0774P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7213071