Non-covalent bridging of bithiophenes through chalcogen bonding grips
Romito, Deborah; Biot, Nicolas; Babudri, Francesco; Bonifazi, Davide; New Journal of Chemistry 44 (2020) 6732–6738; doi:10.1039/C9NJ06202E

data_7059472
_publ_section_title
;
 Non-covalent bridging of bithiophenes through chalcogen bonding grips
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6732
_journal_page_last               6738
_journal_paper_doi               10.1039/C9NJ06202E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C22 H12 N2 S2 Te2'
_chemical_formula_weight         623.66
_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-2014/7
_audit_update_record
;
2019-12-09 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.535(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.6424(7)
_cell_length_b                   4.15880(10)
_cell_length_c                   11.6051(4)
_cell_measurement_reflns_used    902
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.9730
_cell_measurement_theta_min      3.6190
_cell_volume                     995.91(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15566
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.713
_diffrn_reflns_theta_min         3.512
_exptl_absorpt_coefficient_mu    3.150
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_description       Plate
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0182P)^2^+0.4949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2084
_reflns_number_total             2596
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj06202e2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
;Adding full bibliography for 7059470--7059473.cif.

 Adding full bibliography for 7059470--7059473.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059472
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.621
_shelx_estimated_absorpt_t_max   0.945
_shelx_res_checksum              31175