Thermally stable fatigue resistant near infrared active photochromic compounds, exemplified by 6-amino-7-cyano-3-(dicyclopropylmethylene)-4-(2,5-dimethyl-3-furyl)-benzofuran-2(3H)-one
Heller, Harry G.; Hughes, David S.; Hursthouse, Michael B.; Rowles, Neil G.; Chemical Communications  (2000) 1397–; doi:10.1039/b003496g

data_7110995
_publ_section_title
;
 Thermally stable fatigue resistant near infrared active photochromic
 compounds, exemplified by
 6-amino-7-cyano-3-(dicyclopropylmethylene)-4-(2,5-dimethyl-3-furyl)-benzofuran-2(3H)-one
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1397
_journal_paper_doi               10.1039/b003496g
_journal_year                    2000
_chemical_formula_sum            'C22 H20 N2 O3'
_chemical_formula_weight         360.40
_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                 101.07(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.372(8)
_cell_length_b                   11.198(7)
_cell_length_c                   17.679(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1821(2)
_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  0.1123
_diffrn_reflns_av_sigmaI/netI    0.2330
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6955
_diffrn_reflns_theta_max         24.90
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             760
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.542
_refine_ls_goodness_of_fit_obs   0.816
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.542
_refine_ls_restrained_S_obs      0.816
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_obs          0.0380
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0830
_refine_ls_wR_factor_obs         0.0676
_reflns_number_observed          945
_reflns_number_total             2655
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b003496gsup1.cif
_cod_data_source_block           s92
_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^)+(0.0218P)^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^)+(0.0218P)^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 
;
_cod_original_cell_volume        1820.8(21)
_cod_database_code               7110995