Tribochromic compounds, exemplified by 3-dicyclopropylmethylene-5-dicyanomethylene-4-diphenylmethylenetetrahydrofuran-2-one
Asiri, Abdullah M. A.; Heller, Harry G.; Hursthouse, Michael B.; Karalulov, Alexander; Chemical Communications  (2000) 799–; doi:10.1039/b001567i

data_7110906
_publ_section_title
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 Tribochromic compounds, exemplified by
 3-dicyclopropylmethylene-5-dicyanomethylene-4-diphenylmethylenetetrahydrofuran-2-one
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_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              799
_journal_paper_doi               10.1039/b001567i
_journal_year                    2000
_chemical_formula_sum            'C27 H20 N2 O2'
_chemical_formula_weight         404.45
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 110.38(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.066(26)
_cell_length_b                   23.906(52)
_cell_length_c                   9.504(47)
_cell_measurement_temperature    293(2)
_cell_volume                     2144(13)
_computing_structure_refinement  'SHELXL-92 (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  0.1286
_diffrn_reflns_av_sigmaI/netI    0.7940
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6027
_diffrn_reflns_theta_max         24.65
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.080
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             848
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.750
_refine_ls_goodness_of_fit_obs   1.557
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.750
_refine_ls_restrained_S_obs      1.557
_refine_ls_R_factor_all          0.2377
_refine_ls_R_factor_obs          0.0897
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2440
_refine_ls_wR_factor_obs         0.2076
_reflns_number_observed          636
_reflns_number_total             2629
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001567isup1.cif
_cod_data_source_block           s92-2
_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^)+(0.1000P)^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^)+(0.1000P)^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_original_cell_volume        2143.9(129)
_cod_database_code               7110906