Fatigue resistant properties of photochromic dithienylethenes: by-product formation
Irie, Masahiro; Lifka, Thorsten; Uchida, Kingo; Kobatake, Seiya; Shindo, Yuriko; Chemical Communications  (1999) 747–; doi:10.1039/a809410a

data_7110430
_publ_section_title
;
 Fatigue resistant properties of photochromic dithienylethenes: by-product
 formation
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              747
_journal_paper_doi               10.1039/a809410a
_journal_year                    1999
_chemical_formula_moiety         'C27 H18 F6 S2'
_chemical_formula_sum            'C27 H18 F6 S2'
_chemical_formula_weight         520.56
_chemical_melting_point          404
_chemical_name_systematic
;\
11,11,12,12,13,13-Hexafluoro-5,15-dimethyl-3,7-diphenyl-4,6-dithia-\
tetracyclo[7.5.1.0^5,15^.0^10,14^]pentadeca-1(14),2,7,9(10)-tetraene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                95.45(2)
_cell_angle_beta                 100.68(2)
_cell_angle_gamma                60.12(2)
_cell_formula_units_Z            2
_cell_length_a                   11.565(3)
_cell_length_b                   11.827(3)
_cell_length_c                   10.206(2)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42
_cell_measurement_theta_min      21
_cell_volume                     1189.4(6)
_computing_cell_refinement       'CAD4 Enraf-Nonius software'
_computing_data_collection       'CAD4 Enraf-Nonius software'
_computing_data_reduction        'MolEN Enraf-Nonius software'
_computing_molecular_graphics    'Xtal_GX (Hall & Boulay, 1995)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution
;
SIR92 (Altomare, Burla, Camalli, Cascarano, Giacovazzo, 
Guagliardi & Polidori, 1994) 
;
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius FR590'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4741
_diffrn_reflns_theta_max         69.93
_diffrn_reflns_theta_min         4.31
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.584
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_refine_diff_density_max         .448
_refine_diff_density_min         -.336
_refine_ls_extinction_coef       0.0004(4)
_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_all   1.034
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4506
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.078
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_obs          0.0530
_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^)+( 0.0869P)^2^+0.3425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1647
_refine_ls_wR_factor_obs         0.1356
_reflns_number_observed          2932
_reflns_number_total             4506
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            809410asup1.cif
_cod_data_source_block           compd3
_cod_depositor_comments
;
 Correcting the _chemical_name_systematic data item value by replacing
 the '<', '>' symbols with the '^' symbol. This is the preferred way of
 denoting superscript symbols in CIF files.

 Antanas Vaitkus,
 2018-10-12

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(
0.0869P)^2^+0.3425P] 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^)+( 0.0869P)^2^+0.3425P] 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        1189.4(5)
_cod_database_code               7110430