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_7059471
_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            'C11 H6 Br N S Te'
_chemical_formula_weight         391.74
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2019-12-09 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.000(6)
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_cell_length_b                   4.0802(2)
_cell_length_c                   48.882(3)
_cell_measurement_reflns_used    2181
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7120
_cell_measurement_theta_min      3.3200
_cell_volume                     2235.9(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.841
_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  0.0553
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            7650
_diffrn_reflns_point_group_measured_fraction_full 0.775
_diffrn_reflns_point_group_measured_fraction_max 0.619
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.798
_diffrn_reflns_theta_min         3.334
_exptl_absorpt_coefficient_mu    6.384
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.935
_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            Yellow
_exptl_crystal_density_diffrn    2.327
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.084
_refine_diff_density_max         4.231
_refine_diff_density_min         -2.153
_refine_diff_density_rms         0.296
_refine_ls_abs_structure_details
;
 Flack x determined using 705 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.44(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     271
_refine_ls_number_reflns         3971
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0683
_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^)+(0.0628P)^2^+28.7489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1740
_reflns_Friedel_coverage         0.457
_reflns_Friedel_fraction_full    0.546
_reflns_Friedel_fraction_max     0.393
_reflns_number_gt                3017
_reflns_number_total             3971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj06202e2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;Adding full bibliography for 7059470--7059473.cif.

 Adding full bibliography for 7059470--7059473.cif.
;
_cod_database_code               7059471
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.421
_shelx_estimated_absorpt_t_max   0.616
_shelx_res_checksum              14957