Efficient synthesis and properties of isomeric photochromic diarylethenes having a pyrrole unit.
Pu, Shouzhi; Liu, Gang; Shen, Liang; Xu, Jingkun; Organic letters 9 (2007) 2139–2142; doi:10.1021/ol070622q

data_1505403
_publ_section_title
;
 Efficient synthesis and properties of isomeric photochromic diarylethenes
 having a pyrrole unit.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2139
_journal_page_last               2142
_journal_paper_doi               10.1021/ol070622q
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C24 H18.67 F6 N2 O1.33 S'
_chemical_formula_weight         502.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 102.704(2)
_cell_angle_gamma                90.00
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_cell_length_a                   14.8561(18)
_cell_length_b                   22.866(3)
_cell_length_c                   21.756(3)
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_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.80
_cell_measurement_theta_min      2.27
_cell_volume                     7209.6(16)
_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      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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           MoK\a
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_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -24
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_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_max         25.01
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_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.9646
_exptl_absorpt_correction_T_min  0.9532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1542P)^2^+2.5100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2141
_refine_ls_wR_factor_ref         0.3204
_reflns_number_gt                4539
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol070622qsi20070423_065201.cif
_cod_data_source_block           51120d
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' 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 
;
_cod_original_cell_volume        7209.7(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1505403