#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:06:59 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/94/7059472.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7059472
loop_
_publ_author_name
'Romito, Deborah'
'Biot, Nicolas'
'Babudri, Francesco'
'Bonifazi, Davide'
_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/[σ²(Fo²)+(0.0182P)²+0.4949P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.621
_shelx_estimated_absorpt_t_max   0.945
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.47295(10) 0.4608(6) 0.53622(17) 0.0323(5) Uani 1 1 d . . . . .
C10 C 0.47350(12) 0.2948(6) 0.6373(2) 0.0391(6) Uani 1 1 d . . . . .
H10 H 0.5117 0.2049 0.6717 0.047 Uiso 1 1 calc R U . . .
C9 C 0.41217(12) 0.2696(6) 0.6856(2) 0.0393(6) Uani 1 1 d . . . . .
H9 H 0.4048 0.1629 0.7565 0.047 Uiso 1 1 calc R U . . .
C8 C 0.36415(10) 0.4126(6) 0.62135(17) 0.0320(5) Uani 1 1 d . . . . .
C7 C 0.29553(10) 0.4307(6) 0.64143(17) 0.0317(5) Uani 1 1 d . . . . .
C5 C 0.19066(11) 0.5527(6) 0.59861(18) 0.0351(5) Uani 1 1 d . . . . .
C6 C 0.17359(10) 0.4158(6) 0.70453(18) 0.0358(5) Uani 1 1 d . . . . .
C1 C 0.10902(12) 0.4081(7) 0.7358(2) 0.0475(6) Uani 1 1 d . . . . .
H1 H 0.0973 0.3175 0.8074 0.057 Uiso 1 1 calc R U . . .
C2 C 0.06227(12) 0.5328(8) 0.6619(2) 0.0563(7) Uani 1 1 d . . . . .
H2 H 0.0181 0.5260 0.6827 0.068 Uiso 1 1 calc R U . . .
C3 C 0.07866(14) 0.6682(8) 0.5575(3) 0.0577(8) Uani 1 1 d . . . . .
H3 H 0.0457 0.7543 0.5077 0.069 Uiso 1 1 calc R U . . .
C4 C 0.14236(13) 0.6788(7) 0.5255(2) 0.0479(7) Uani 1 1 d . . . . .
H4 H 0.1534 0.7717 0.4539 0.058 Uiso 1 1 calc R U . . .
N1 N 0.25531(8) 0.5569(5) 0.56769(15) 0.0354(4) Uani 1 1 d . . . . .
S1 S 0.39522(3) 0.58675(17) 0.49858(5) 0.03684(14) Uani 1 1 d . . . . .
Te1 Te 0.25550(2) 0.25033(4) 0.79333(2) 0.03670(6) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 C11 C11 128.6(3) . 3_666 ?
C10 C11 S1 110.92(16) . . ?
C11 C11 S1 120.5(2) 3_666 . ?
C11 C10 C9 113.3(2) . . ?
C11 C10 H10 123.3 . . ?
C9 C10 H10 123.3 . . ?
C8 C9 C10 113.6(2) . . ?
C8 C9 H9 123.2 . . ?
C10 C9 H9 123.2 . . ?
C9 C8 C7 129.6(2) . . ?
C9 C8 S1 110.63(17) . . ?
C7 C8 S1 119.75(16) . . ?
N1 C7 C8 122.13(19) . . ?
N1 C7 Te1 116.17(15) . . ?
C8 C7 Te1 121.70(15) . . ?
N1 C5 C4 120.9(2) . . ?
N1 C5 C6 119.6(2) . . ?
C4 C5 C6 119.4(2) . . ?
C1 C6 C5 120.1(2) . . ?
C1 C6 Te1 129.56(18) . . ?
C5 C6 Te1 110.38(15) . . ?
C2 C1 C6 119.3(2) . . ?
C2 C1 H1 120.3 . . ?
C6 C1 H1 120.3 . . ?
C1 C2 C3 121.0(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C7 N1 C5 115.42(18) . . ?
C11 S1 C8 91.54(10) . . ?
C6 Te1 C7 78.39(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C10 1.360(3) . ?
C11 C11 1.453(4) 3_666 ?
C11 S1 1.733(2) . ?
C10 C9 1.402(3) . ?
C10 H10 0.9500 . ?
C9 C8 1.361(3) . ?
C9 H9 0.9500 . ?
C8 C7 1.444(3) . ?
C8 S1 1.736(2) . ?
C7 N1 1.288(3) . ?
C7 Te1 2.105(2) . ?
C5 N1 1.391(3) . ?
C5 C4 1.394(3) . ?
C5 C6 1.408(3) . ?
C6 C1 1.391(3) . ?
C6 Te1 2.074(2) . ?
C1 C2 1.375(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
