Synthesis and photochromism of two new 1,2-bis(thiazolyl)perfluorocyclopentenes with chelating sites
Marion Giraud; Anne Léaustic; Marie-France Charlot; Pei Yu; Michèle Césario; Christian Philouze; Robert Pansu; Keitaro Nakatani; Eléna Ishow; New Journal of Chemistry 29 (2005) 439–; doi:10.1039/b409274k

data_7050016
_publ_section_title
;
 Synthesis and photochromism of two new
 1,2-bis(thiazolyl)perfluorocyclopentenes with chelating sites
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              439
_journal_paper_doi               10.1039/b409274k
_journal_volume                  29
_journal_year                    2005
_chemical_compound_source        'chemical synthesis'
_chemical_formula_structural     'C23 H14 F6 N4 S2'
_chemical_formula_sum            'C23 H14 F6 N4 S2'
_chemical_formula_weight         524.50
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.52(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.492(6)
_cell_length_b                   8.379(3)
_cell_length_c                   16.790(7)
_cell_measurement_reflns_used    9136
_cell_measurement_temperature    293(2)
_cell_volume                     2315.8(15)
_computing_cell_refinement
;
'DENZO    (Otwinowski & Minor, 1997)    COLLECT  (Hooft,1998)'
;
_computing_data_collection
;
'DENZO    (Otwinowski & Minor, 1997)    COLLECT  (Hooft,1998)'
;
_computing_data_reduction        'HKL package  (Otwinowski & Minor,1997)'
_computing_molecular_graphics    'R3M (Riche,1983)   ORTEP   (Johnson,1965)'
_computing_publication_material  SHELXL-93)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius kappaCCD diffractometer'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10909
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.869
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5694
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      0.893
_refine_ls_restrained_S_obs      0.879
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/esd_mean        0.049
_refine_ls_shift/su_max          1.100
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1028P)^2^+1.0702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1698
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                4078
_reflns_number_total             5695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b409274k.txt
_cod_data_source_block           photochromic_compound
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1028P)^2^+1.0702P] 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^)+(0.1028P)^2^+1.0702P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C23 H14 F6 N4  S2'
_cod_database_code               7050016