Crystal Structure of Light-induced Colored Species from Photochromic Dimer of 1,4-Bis(imidazolyl)tetrafluorobenzene
Kikuchi, Azusa; Abe, Jiro; Chemistry Letters 34 (2005) 1552–; doi:10.1246/cl.2005.1552

data_8000089
_publ_section_title
;
 Crystal Structure of Light-induced Colored Species from Photochromic
 Dimer of 1,4-Bis(imidazolyl)tetrafluorobenzene
;
_journal_issue                   11
_journal_name_full               'Chemistry Letters'
_journal_page_first              1552
_journal_paper_doi               10.1246/cl.2005.1552
_journal_volume                  34
_journal_year                    2005
_chemical_formula_sum            'C18 H10 F2 N2'
_chemical_formula_weight         292.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.809(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9759(9)
_cell_length_b                   17.655(3)
_cell_length_c                   15.299(3)
_cell_measurement_reflns_used    2067
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.84
_cell_measurement_theta_min      3.84
_cell_volume                     1331.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_sigmaI/netI    0.1017
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5919
_diffrn_reflns_theta_full        58.91
_diffrn_reflns_theta_max         58.91
_diffrn_reflns_theta_min         5.80
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.8929
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         1873
_refine_ls_number_restraints     427
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0939
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1926P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2366
_refine_ls_wR_factor_ref         0.2653
_reflns_number_gt                1165
_reflns_number_total             1873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            34-1552sup1.cif
_cod_data_source_block           12cd1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1331.6(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8000089