Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-3-(3-iodophenyl)-1-(4-iodophenyl)prop-2-en-1-one
Spruce, Kieran J.; Hall, Charlie L.; Potticary, Jason; Pridmore, Natalie E.; Cremeens, Matthew E.; D'ambruoso, Gemma D.; Matsumoto, Masaomi; Warren, Gabrielle I.; Warren, Stephen D.; Hall, Simon R.; Acta Crystallographica Section E 76 (2020) 72–76; doi:10.1107/S2056989019016402

data_2243216
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (<i>E</i>)-3-(3-iodophenyl)-1-(4-iodophenyl)prop-2-en-1-one
;
_journal_coeditor_code           IS5526
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              72
_journal_page_last               76
_journal_paper_doi               10.1107/S2056989019016402
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C15 H10 I2 O'
_chemical_formula_moiety         'C15 H10 I2 O'
_chemical_formula_sum            'C15 H10 I2 O'
_chemical_formula_weight         460.03
_chemical_name_systematic
;
(<i>E</i>)-3-(3-Iodophenyl)-1-(4-iodophenyl)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
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.277(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2650(7)
_cell_length_b                   32.864(3)
_cell_length_c                   5.8446(6)
_cell_measurement_reflns_used    8513
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.48
_cell_volume                     1394.3(2)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
SAINT (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      200.01
_diffrn_detector                 'Bruker area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker APEXII kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII kappa CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            18346
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         2.479
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.496
_exptl_absorpt_correction_T_max  0.1893
_exptl_absorpt_correction_T_min  0.0647
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.574
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.305
_refine_ls_extinction_coef       0.00062(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.273
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0034P)^2^+6.4729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                2960
_reflns_number_total             3215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5526sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243216
_cod_database_fobs_code          2243216
_shelx_estimated_absorpt_t_min   0.182
_shelx_estimated_absorpt_t_max   0.721
_shelx_hkl_checksum              46495
_shelx_res_checksum              45250