Crystal structure and Hirshfeld surface analysis of (2<i>E</i>,2'<i>E</i>)-3,3'-(1,4-phenyl-ene)bis-[1-(2,4-di-fluoro-phen-yl)prop-2-en-1-one].
Kwong, Huey Chong; Sim, Aijia; Chidan Kumar, C. S.; Then, Li Yee; Win, Yip-Foo; Quah, Ching Kheng; Naveen, S.; Warad, Ismail; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1812–1816; doi:10.1107/S205698901701564X

data_2311509
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (2<i>E</i>,2'<i>E</i>)-3,3'-(1,4-phenyl-ene)bis-[1-(2,4-di-fluoro-phen-yl)prop-2-en-1-one].
;
_journal_coeditor_code           HB7696
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1812
_journal_page_last               1816
_journal_paper_doi               10.1107/S205698901701564X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C24 H14 F4 O2'
_chemical_formula_moiety         'C24 H14 F4 O2'
_chemical_formula_sum            'C24 H14 F4 O2'
_chemical_formula_weight         410.35
_chemical_name_systematic
(2<i>E</i>,2'<i>E</i>)-3,3'-(1,4-Phenylene)bis[1-(2,4-difluorophenyl)prop-2-en-1-one]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.013(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   12.190(6)
_cell_length_b                   5.972(3)
_cell_length_c                   38.17(2)
_cell_measurement_reflns_used    3764
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      22.65
_cell_measurement_theta_min      2.54
_cell_volume                     2752(2)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \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  0.0526
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            33683
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.687
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.547
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1029P)^2^+1.8579P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.2329
_reflns_number_gt                3112
_reflns_number_total             5127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7696sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2752(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311509
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              18568
_shelx_res_checksum              90448
_shelxl_version_number           20.13