1,5-Bis(4-fluorophenyl)penta-1,4-dien-3-one
Butcher, Ray J.; Jasinski, Jerry P.; Sarojini, B.K.; Yathirajan, H. S.; Bindya, S; Narayana, B.; Acta Crystallographica Section E 63 (2007) o3213–o3214; doi:10.1107/S1600536807026116

data_2214396
_publ_section_title
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 1,5-Bis(4-fluorophenyl)penta-1,4-dien-3-one
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_journal_coeditor_code           TK2156
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3213
_journal_page_last               o3214
_journal_paper_doi               10.1107/S1600536807026116
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H12 F2 O'
_chemical_formula_moiety         'C17 H12 F2 O'
_chemical_formula_sum            'C17 H12 F2 O'
_chemical_formula_weight         270.27
_chemical_name_systematic
;
1,5-Bis(4-fluorophenyl)penta-1,4-dien-3-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90.868(4)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   90.019(14)
_cell_length_b                   5.8228(9)
_cell_length_c                   7.5301(12)
_cell_measurement_reflns_used    4065
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.7
_cell_volume                     3946.5(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS90 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_max       122
_diffrn_reflns_limit_h_min       -122
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5194
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         29.06
_diffrn_reflns_theta_min         0.90
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.326
_refine_ls_abs_structure_details 'Flack (1983), 4789 Friedel pairs'
_refine_ls_abs_structure_Flack   0.0(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5194
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_gt           0.094
_refine_ls_shift/su_max          0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.144P)^2^+6.6257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.275
_reflns_number_gt                3837
_reflns_number_total             5194
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2156.cif
_cod_data_source_block           I
_cod_depositor_comments
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 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
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_cod_database_code               2214396
_cod_database_fobs_code          2214396