A Photochromic Pyrido-Annulated 2,2-Diphenylchromene
Aldoshin, Sergey; Chuev, Igor; Utenyshev, Andrei; Lokshin, Vladimir; Pozzo, Jean Luc; Pèpe, Gérard; Guglielmetti, R.; Acta Crystallographica Section C 51 (1995) 141–143; doi:10.1107/S0108270194008231

data_2010414
_publ_section_title
;
 A Photochromic Pyrido-Annulated 2,2-Diphenylchromene
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              141
_journal_page_last               143
_journal_paper_doi               10.1107/S0108270194008231
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C24 H17 N O'
_chemical_formula_weight         336.39
_chemical_name_common            Chromene
_chemical_name_systematic
;
8,8-diphenyl-[8H]-pyrano[3,2-f] quinoline
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 71.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.83(2)
_cell_length_b                   8.36(2)
_cell_length_c                   18.32(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      2
_cell_volume                     1719(6)
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'Word 5.0 on Macintosh LCII'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.1928
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2612
_diffrn_reflns_reduction_process 'SDP system'
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_density_meas      1.32(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'CRYSTAL DESCRIPTION ?'
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         .217
_refine_diff_density_min         -.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .681
_refine_ls_goodness_of_fit_obs   .766
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     303
_refine_ls_number_reflns         2348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .899
_refine_ls_restrained_S_obs      .766
_refine_ls_R_factor_all          .0764
_refine_ls_R_factor_obs          .0547
_refine_ls_shift/esd_max         -.473
_refine_ls_shift/esd_mean        .091
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .2335
_refine_ls_wR_factor_obs         .0547
_reflns_number_observed          1590
_reflns_number_total             2352
_reflns_observed_criterion       refl_obs_if_I_>_2.0_sigma(I)
_cod_data_source_file            pa1125.cif
_cod_data_source_block           pepe_structure
_cod_depositor_comments
;
 Correcting space group symmetry operation list:
 1) Removing duplicate symmetry operations:
    1/2-x,1/2+y,1/2-z
 2) Adding symmetry operations that are required by the '-P 2yn' space group:
    x+1/2,-y+1/2,z+1/2

 Adding the Hall space group symbol and the space group number.

 Antanas Vaitkus,
 2017-07-20

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1718.(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H17 N1 O1'
_cod_database_code               2010414