Syntheses, structures, and photoisomerization of (E)- and (Z)-2-tert-butyl-9-(2,2,2-triphenylethylidene)fluorene.
Barr, James W.; Bell, Thomas W.; Catalano, Vincent J.; Cline, Joseph I.; Phillips, Daniel J.; Procupez, Rolando; The journal of physical chemistry. A 109 (2005) 11650–11654; doi:10.1021/jp054345l

data_1506412
_publ_section_title
;
 Syntheses, structures, and photoisomerization of (E)- and
 (Z)-2-tert-butyl-9-(2,2,2-triphenylethylidene)fluorene.
;
_journal_issue                   51
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              11650
_journal_page_last               11654
_journal_paper_doi               10.1021/jp054345l
_journal_volume                  109
_journal_year                    2005
_chemical_formula_sum            'C37 H32'
_chemical_formula_weight         476.62
_chemical_name_common            (Z)-6
_chemical_name_systematic
; 
(Z)-2-tert-Butyl-9-(2,2,2-triphenylethylidene)fluorene
;
_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-97
_cell_angle_alpha                84.537(15)
_cell_angle_beta                 86.253(18)
_cell_angle_gamma                81.33(2)
_cell_formula_units_Z            4
_cell_length_a                   11.272(3)
_cell_length_b                   14.504(3)
_cell_length_c                   17.102(3)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      5.33
_cell_volume                     2747.8(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.847
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8506
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.78
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.4708
_exptl_absorpt_correction_T_min  0.4416
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pale_Yellow
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .48
_exptl_crystal_size_min          .42
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0057(7)
_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   1.017
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         7188
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0608
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                3796
_reflns_number_total             7188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp054345lsi20050804_082801.cif
_cod_data_source_block           vjc276
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2747.8(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1506412