Quantitative analysis of weak non-covalent interactions in (<i>Z</i>)-3-(4-chlorophenyl)-2-phenylacrylonitrile: insights from <i>PIXEL</i> and Hirshfeld surface analysis
Udayakumar, Mani; Cerón, Margarita; Ceballos, Paulina; Percino, Judith; Thamotharan, Subbiah; Acta Crystallographica Section E 75 (2019) 499–505; doi:10.1107/S2056989019003694

data_2242871
_publ_section_title
;
 Quantitative analysis of weak non-covalent interactions in
 (<i>Z</i>)-3-(4-chlorophenyl)-2-phenylacrylonitrile: insights from
 <i>PIXEL</i> and Hirshfeld surface analysis
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              499
_journal_page_last               505
_journal_paper_doi               10.1107/S2056989019003694
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C15 H10 Cl N'
_chemical_formula_moiety         'C15 H10 Cl N'
_chemical_formula_sum            'C15 H10 Cl N'
_chemical_formula_weight         239.69
_chemical_name_systematic
;
(<i>Z</i>)-3-(4-Chlorophenyl)-2-phenylacrylonitrile
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.3417(8)
_cell_length_b                   7.1030(5)
_cell_length_c                   25.1418(18)
_cell_measurement_reflns_used    3085
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.42
_cell_measurement_theta_min      4.82
_cell_volume                     2382.6(3)
_computing_cell_refinement
;
(CrysAlisPro; Agilent, 2012)
;
_computing_data_collection
;
(CrysAlisPro; Agilent, 2012)
;
_computing_data_reduction
;
(CrysAlisPro; Agilent, 2012)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6681
_diffrn_reflns_theta_full        67.246
_diffrn_reflns_theta_max         67.246
_diffrn_reflns_theta_min         3.516
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.608
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2132
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0441P)^2^+2.5669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                1930
_reflns_number_total             2132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5483sup1.cif
_cod_data_source_block           I
_cod_database_code               2242871
_cod_database_fobs_code          2242871
_shelx_hkl_checksum              57263
_shelx_res_checksum              70462