Penta- and Decafluorinated Dibenzalacetones: Synthesis, Crystal Structure, and Cocrystallization Experiments
Schwarzer, Anke; Weber, Edwin; Crystal Growth & Design 14 (2014) 2335–; doi:10.1021/cg5000342

data_4510530
_publ_section_title
;
 Penta- and Decafluorinated Dibenzalacetones: Synthesis, Crystal
 Structure, and Cocrystallization Experiments
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2335
_journal_paper_doi               10.1021/cg5000342
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C17 H4 F10 O, C17 H14 O'
_chemical_formula_sum            'C34 H18 F10 O2'
_chemical_formula_weight         648.48
_chemical_melting_point          453.15
_chemical_name_common
;
  1,5-Bis(2,3,4,5,6-pentafluorophenyl)penta-1,4-dien-3-one
  1,5-Diphenyl-penta-1,4-dien-3-one
;
_chemical_name_systematic
;
  1,5-Bis(2,3,4,5,6-pentafluorophenyl)penta-1,4-dien-3-one
  1,5-Diphenyl-penta-1,4-dien-3-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                86.917(8)
_cell_angle_beta                 79.945(7)
_cell_angle_gamma                74.085(8)
_cell_formula_units_Z            2
_cell_length_a                   7.4146(12)
_cell_length_b                   11.1034(17)
_cell_length_c                   17.304(3)
_cell_measurement_reflns_used    7344
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.26
_cell_volume                     1348.9(4)
_computing_cell_refinement       'Bruker SMART Version 5.628'
_computing_data_collection       'Bruker SMART Version 5.628'
_computing_data_reduction        'Bruker SAINT Version 6.45a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.971
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28298
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.003
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0920P)^2^+1.3004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1926
_reflns_number_gt                3191
_reflns_number_total             4865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5000342_si_001.cif
_cod_data_source_block           1-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4510528--4510530.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510530