Crystal structure and Hirshfeld surface analysis of 3-benzyl-2-[bis(1<i>H</i>-pyrrol-2-yl)methyl]thiophene.
Sadikhova, Nurlana D.; Atioğlu, Zeliha; Guliyeva, Narmina A.; Shelukho, Evgeniya R.; Polyanskaya, Darya K.; Khrustalev, Victor N.; Akkurt, Mehmet; Bhattarai, Ajaya; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 72–77; doi:10.1107/S2056989023010800

data_2022983
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 3-benzyl-2-[bis(1<i>H</i>-pyrrol-2-yl)methyl]thiophene.
;
_journal_coeditor_code           JY2043
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              72
_journal_page_last               77
_journal_paper_doi               10.1107/S2056989023010800
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C20 H18 N2 S'
_chemical_formula_moiety         'C20 H18 N2 S'
_chemical_formula_sum            'C20 H18 N2 S'
_chemical_formula_weight         318.42
_chemical_name_systematic
;
3-Benzyl-2-[bis(1<i>H</i>-pyrrol-2-yl)methyl]thiophene
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.74413(3)
_cell_length_b                   7.74413(3)
_cell_length_c                   53.4131(3)
_cell_measurement_reflns_used    21419
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.7
_cell_measurement_theta_min      3.3
_cell_volume                     3203.27(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2016/6</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            25893
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.958
_diffrn_reflns_theta_min         3.310
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.232
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1866 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.003(10)
_refine_ls_extinction_coef       0.00026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5429
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0493P)^2^+0.7104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                5366
_reflns_number_total             5429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2043sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022983.cif.'
_cod_database_code               2022983
_cod_database_fobs_code          2022983
_shelx_estimated_absorpt_t_min   0.740
_shelx_estimated_absorpt_t_max   0.815
_shelx_hkl_checksum              62132
_shelx_res_checksum              1943
_shelxl_version_number           .2013