Trifluoromethyl groups in crystal design of 1,4-diphenyl-1,3-butadienes for topochemical [2 + 2] photodimerization.
Liu, Jin; Wendt, Natalie L.; Boarman, Kelly J.; Organic letters 7 (2005) 1007–1010; doi:10.1021/ol0475111

data_1506462
_publ_section_title
;
 Trifluoromethyl groups in crystal design of 1,4-diphenyl-1,3-butadienes
 for topochemical [2 + 2] photodimerization.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              1007
_journal_page_last               1010
_journal_paper_doi               10.1021/ol0475111
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C40 H20 F24'
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_chemical_formula_weight         956.56
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 99.396(2)
_cell_angle_gamma                98.559(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1348(10)
_cell_length_b                   13.1474(17)
_cell_length_c                   20.118(3)
_cell_measurement_reflns_used    2411
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.59
_cell_volume                     2042.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
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_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_correction_T_min  0.9515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.30
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_refine_ls_R_factor_all          0.0660
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.7435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                6894
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol0475111si20050128_024437.cif
_cod_data_source_block           04236c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 
;
_cod_original_cell_volume        2042.0(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1506462