#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/44/7124422.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_7124422
loop_
_publ_author_name
'Tavares Luppi, Bruno'
'McDonald, Robert'
'Ferguson, Michael J.'
'Sang, Lingzi'
'Rivard, Eric'
_publ_section_title
;
 Rapid Access to (Cycloalkyl)tellurophenes Oligomer Mixtures and the First
 Poly(3-aryltellurophene)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC07512G
_journal_year                    2019
_chemical_formula_moiety         'C7 H6 I2 Te'
_chemical_formula_sum            'C7 H6 I2 Te'
_chemical_formula_weight         471.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-05-27 deposited with the CCDC.	2019-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.5674(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4859(6)
_cell_length_b                   4.5525(2)
_cell_length_c                   17.4405(8)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.21
_cell_volume                     974.54(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'DIRDIF-2008 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8738
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_min         1.855
_exptl_absorpt_coefficient_mu    9.319
_exptl_absorpt_correction_T_max  0.7025
_exptl_absorpt_correction_T_min  0.1288
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2016/2 (Krause et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.214
_exptl_crystal_description       fragment
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0184
_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/[σ²(Fo²)+(0.0199P)²+1.0318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2278
_reflns_number_total             2413
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc07512g3.cif
_cod_data_source_block           riv1770
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7124422
_shelx_shelxl_version_number     2016/6
_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   0.112
_shelx_estimated_absorpt_t_max   0.633
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
I1 I -0.08446(2) 0.26848(4) 0.08312(2) 0.03182(6) Uani 1 1 d . .
I2 I 0.22455(2) 0.67811(5) 0.43193(2) 0.03079(6) Uani 1 1 d . .
Te Te 0.13319(2) 0.64008(4) 0.21839(2) 0.02309(6) Uani 1 1 d . .
C1 C -0.0392(2) 0.2934(6) 0.26039(16) 0.0231(5) Uani 1 1 d . .
C2 C 0.0268(2) 0.3796(6) 0.33493(16) 0.0250(5) Uani 1 1 d . .
C3 C -0.0218(3) 0.2545(8) 0.40065(17) 0.0353(7) Uani 1 1 d . .
H3A H -0.028508 0.407389 0.439855 0.042 Uiso 1 1 calc R U
H3B H 0.023321 0.091353 0.426591 0.042 Uiso 1 1 calc R U
C4 C -0.1343(3) 0.1438(9) 0.3607(2) 0.0475(9) Uani 1 1 d . .
H4A H -0.151801 -0.042947 0.384777 0.057 Uiso 1 1 calc R U
H4B H -0.190952 0.290064 0.366496 0.057 Uiso 1 1 calc R U
C5 C -0.1305(2) 0.0970(7) 0.27492(18) 0.0299(6) Uani 1 1 d . .
H5A H -0.115106 -0.110997 0.264459 0.036 Uiso 1 1 calc R U
H5B H -0.200393 0.154420 0.241632 0.036 Uiso 1 1 calc R U
C6 C -0.0078(2) 0.3873(6) 0.19486(15) 0.0230(5) Uani 1 1 d . .
C7 C 0.1156(2) 0.5465(6) 0.33273(14) 0.0240(5) 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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C6 Te C7 80.92(11)
C6 C1 C2 117.9(2)
C6 C1 C5 132.8(3)
C2 C1 C5 109.3(2)
C7 C2 C1 117.3(2)
C7 C2 C3 133.0(3)
C1 C2 C3 109.7(2)
C2 C3 C4 104.0(2)
C5 C4 C3 107.6(3)
C1 C5 C4 104.1(2)
C1 C6 I1 124.0(2)
C1 C6 Te 112.10(19)
I1 C6 Te 123.80(13)
C2 C7 I2 123.6(2)
C2 C7 Te 111.86(19)
I2 C7 Te 124.54(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
I1 C6 2.079(2)
I2 C7 2.083(3)
Te C6 2.080(3)
Te C7 2.090(3)
C1 C6 1.344(4)
C1 C2 1.459(4)
C1 C5 1.507(4)
C2 C7 1.351(4)
C2 C3 1.503(4)
C3 C4 1.534(5)
C4 C5 1.521(5)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C6 C1 C2 C7 -0.5(4)
C5 C1 C2 C7 177.2(2)
C6 C1 C2 C3 179.7(3)
C5 C1 C2 C3 -2.5(3)
C7 C2 C3 C4 168.6(3)
C1 C2 C3 C4 -11.8(4)
C2 C3 C4 C5 21.7(4)
C6 C1 C5 C4 -166.9(3)
C2 C1 C5 C4 15.9(3)
C3 C4 C5 C1 -23.1(4)
C2 C1 C6 I1 176.03(19)
C5 C1 C6 I1 -1.0(4)
C2 C1 C6 Te 0.3(3)
C5 C1 C6 Te -176.7(3)
C7 Te C6 C1 -0.1(2)
C7 Te C6 I1 -175.78(17)
C1 C2 C7 I2 -177.18(19)
C3 C2 C7 I2 2.4(5)
C1 C2 C7 Te 0.5(3)
C3 C2 C7 Te -179.9(3)
C6 Te C7 C2 -0.2(2)
C6 Te C7 I2 177.39(18)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168351087
