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#$Date: 2022-10-07 04:19:11 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278479 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/18/7061873.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_7061873
loop_
_publ_author_name
'da Silva, Felipe Dornelles'
'Bortolotto, Tanize'
'Tirloni, Bárbara'
'Daudt, Natália de Freitas'
'Lang, Ernesto Schulz'
'Cargnelutti, Roberta'
_publ_section_title
;
 Bis(2-pyridyl)ditellane as a precursor to CoII, CuI and CuII complex
 formation: structural characterization and photocatalytic studies
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18165
_journal_page_last               18172
_journal_paper_doi               10.1039/D2NJ02761E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C20 H16 Br2 Cu2 N4 Te4'
_chemical_formula_sum            'C20 H16 Br2 Cu2 N4 Te4'
_chemical_formula_weight         1109.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-28 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                99.9150(10)
_cell_angle_beta                 93.0890(10)
_cell_angle_gamma                108.9570(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5162(4)
_cell_length_b                   9.9462(4)
_cell_length_c                   15.3597(5)
_cell_measurement_reflns_used    9282
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.36
_cell_measurement_theta_min      2.35
_cell_volume                     1344.97(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36615
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.596
_diffrn_reflns_theta_min         2.210
_exptl_absorpt_coefficient_mu    8.821
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;   
SADABS-2016/2 (Bruker,2016/2) was used for the multi-scan absorption correction.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.740
_exptl_crystal_description       Block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.094
_refine_diff_density_max         1.046
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.00142(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         8276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0303
_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/[σ²(Fo²)+(0.0308P)²+2.0306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6488
_reflns_number_total             8276
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02761e2.cif
_cod_data_source_block           Compound_3
_cod_depositor_comments
'Adding full bibliography for 7061871--7061874.cif.'
_cod_database_code               7061873
_shelx_shelxl_version_number     2018/3
_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   0.196
_shelx_estimated_absorpt_t_max   0.491
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Te1 Te 0.65929(4) 0.90438(3) 0.62086(2) 0.06145(10) Uani 1 1 d . . . . .
Br1 Br 0.37527(5) 0.74779(5) 0.91744(3) 0.04470(10) Uani 1 1 d . . . . .
Cu1 Cu 0.54751(5) 0.73170(5) 0.81275(3) 0.04251(11) Uani 1 1 d . . . . .
C1 C 0.7673(3) 0.9914(3) 0.74978(15) 0.0484(10) Uani 1 1 d G . . . .
C2 C 0.9016(3) 1.1070(3) 0.7642(2) 0.0711(16) Uani 1 1 d G . . . .
H2 H 0.945258 1.141951 0.716221 0.085 Uiso 1 1 calc R U . . .
C3 C 0.9706(3) 1.1705(3) 0.8504(3) 0.089(2) Uani 1 1 d G . . . .
H3 H 1.060402 1.247838 0.860117 0.106 Uiso 1 1 calc R U . . .
C4 C 0.9052(4) 1.1182(4) 0.9222(2) 0.0847(19) Uani 1 1 d G . . . .
H4 H 0.951405 1.160683 0.979889 0.102 Uiso 1 1 calc R U . . .
C5 C 0.7710(4) 1.0026(4) 0.90775(15) 0.0667(14) Uani 1 1 d G . . . .
H5 H 0.727264 0.967642 0.955768 0.080 Uiso 1 1 calc R U . . .
N1 N 0.7020(3) 0.9391(3) 0.82154(17) 0.0456(8) Uani 1 1 d G . . . .
Te2 Te 0.45380(3) 0.65729(3) 0.64674(2) 0.03926(7) Uani 1 1 d . . . . .
Br2 Br 0.12347(5) 0.38521(5) 0.64034(3) 0.05174(11) Uani 1 1 d . . . . .
Cu2 Cu 0.32667(5) 0.32827(5) 0.70494(3) 0.03794(11) Uani 1 1 d . . . . .
Te3 Te 0.41455(3) 0.40049(2) 0.87213(2) 0.03463(6) Uani 1 1 d . . . . .
Te4 Te 0.40143(3) 0.12154(3) 0.87071(2) 0.03942(7) Uani 1 1 d . . . . .
C6 C 0.5779(2) 0.5184(2) 0.61858(16) 0.0334(7) Uani 1 1 d G . . . .
C7 C 0.7146(3) 0.5519(2) 0.58441(18) 0.0455(9) Uani 1 1 d G . . . .
H7 H 0.757533 0.642088 0.569674 0.055 Uiso 1 1 calc R U . . .
C8 C 0.7873(2) 0.4505(3) 0.5723(2) 0.0489(10) Uani 1 1 d G . . . .
H8 H 0.878797 0.472847 0.549430 0.059 Uiso 1 1 calc R U . . .
C9 C 0.7232(3) 0.3156(3) 0.5943(2) 0.0506(10) Uani 1 1 d G . . . .
H9 H 0.771803 0.247805 0.586201 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5864(3) 0.2822(2) 0.62848(19) 0.0495(10) Uani 1 1 d G . . . .
H10 H 0.543545 0.192002 0.643218 0.059 Uiso 1 1 calc R U . . .
N2 N 0.5138(2) 0.3836(2) 0.64061(16) 0.0370(6) Uani 1 1 d G . . . .
C11 C 0.6450(2) 0.4894(3) 0.86592(18) 0.0369(8) Uani 1 1 d G . . . .
C12 C 0.7499(3) 0.4264(3) 0.8866(3) 0.0710(16) Uani 1 1 d G . . . .
H12 H 0.719939 0.339469 0.906655 0.085 Uiso 1 1 calc R U . . .
C13 C 0.8997(3) 0.4934(3) 0.8774(3) 0.084(2) Uani 1 1 d G . . . .
H13 H 0.969882 0.451293 0.891276 0.101 Uiso 1 1 calc R U . . .
C14 C 0.94446(19) 0.6234(3) 0.8475(3) 0.0613(13) Uani 1 1 d G . . . .
H14 H 1.044649 0.668239 0.841326 0.074 Uiso 1 1 calc R U . . .
C15 C 0.8395(2) 0.6864(3) 0.8268(2) 0.0544(11) Uani 1 1 d G . . . .
H15 H 0.869474 0.773362 0.806754 0.065 Uiso 1 1 calc R U . . .
N3 N 0.6898(2) 0.6194(2) 0.83599(17) 0.0392(7) Uani 1 1 d G . . . .
C16 C 0.2761(4) 0.0227(4) 0.7425(2) 0.0325(7) Uani 1 1 d . . . . .
C17 C 0.2224(4) -0.1275(4) 0.7234(3) 0.0421(9) Uani 1 1 d . . . . .
H17 H 0.243738 -0.179339 0.764152 0.051 Uiso 1 1 calc R U . . .
C18 C 0.1370(5) -0.1991(5) 0.6434(3) 0.0498(10) Uani 1 1 d . . . . .
H18 H 0.098653 -0.300002 0.629653 0.060 Uiso 1 1 calc R U . . .
C19 C 0.1090(5) -0.1191(5) 0.5837(3) 0.0496(10) Uani 1 1 d . . . . .
H19 H 0.052096 -0.165145 0.529091 0.060 Uiso 1 1 calc R U . . .
C20 C 0.1665(5) 0.0292(5) 0.6064(2) 0.0426(9) Uani 1 1 d . . . . .
H20 H 0.147186 0.082576 0.566048 0.051 Uiso 1 1 calc R U . . .
N4 N 0.2505(3) 0.1019(3) 0.68531(19) 0.0350(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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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
C1 Te1 Te2 100.36(7) . . ?
N3 Cu1 N1 100.42(10) . . ?
N3 Cu1 Br1 117.54(7) . . ?
N1 Cu1 Br1 107.96(8) . . ?
N3 Cu1 Te2 106.85(8) . . ?
N1 Cu1 Te2 101.91(7) . . ?
Br1 Cu1 Te2 119.34(2) . . ?
C2 C1 N1 120.0 . . ?
C2 C1 Te1 119.62(15) . . ?
N1 C1 Te1 120.30(15) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
N1 C5 H5 120.0 . . ?
C5 N1 C1 120.0 . . ?
C5 N1 Cu1 112.51(15) . . ?
C1 N1 Cu1 124.32(15) . . ?
C6 Te2 Cu1 94.67(7) . . ?
C6 Te2 Te1 98.30(6) . . ?
Cu1 Te2 Te1 89.261(15) . . ?
N2 Cu2 N4 105.80(11) . . ?
N2 Cu2 Br2 113.43(7) . . ?
N4 Cu2 Br2 104.81(9) . . ?
N2 Cu2 Te3 107.10(7) . . ?
N4 Cu2 Te3 101.54(8) . . ?
Br2 Cu2 Te3 122.28(2) . . ?
C11 Te3 Cu2 98.51(8) . . ?
C11 Te3 Te4 97.57(7) . . ?
Cu2 Te3 Te4 88.996(14) . . ?
C16 Te4 Te3 98.29(10) . . ?
C7 C6 N2 120.0 . . ?
C7 C6 Te2 126.27(11) . . ?
N2 C6 Te2 113.68(11) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 N2 120.0 . . ?
C9 C10 H10 120.0 . . ?
N2 C10 H10 120.0 . . ?
C10 N2 C6 120.0 . . ?
C10 N2 Cu2 115.40(12) . . ?
C6 N2 Cu2 124.20(12) . . ?
C12 C11 N3 120.0 . . ?
C12 C11 Te3 125.07(12) . . ?
N3 C11 Te3 114.90(12) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 N3 120.0 . . ?
C14 C15 H15 120.0 . . ?
N3 C15 H15 120.0 . . ?
C15 N3 C11 120.0 . . ?
C15 N3 Cu1 116.29(12) . . ?
C11 N3 Cu1 123.53(12) . . ?
N4 C16 C17 122.6(3) . . ?
N4 C16 Te4 121.8(2) . . ?
C17 C16 Te4 115.6(3) . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 119.0(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 118.9(4) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
N4 C20 C19 123.0(4) . . ?
N4 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C16 N4 C20 117.4(3) . . ?
C16 N4 Cu2 126.5(2) . . ?
C20 N4 Cu2 116.1(2) . . ?
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
Te1 C1 2.083(2) . ?
Te1 Te2 2.7054(4) . ?
Br1 Cu1 2.3799(7) . ?
Cu1 N3 2.0675(18) . ?
Cu1 N1 2.085(2) . ?
Cu1 Te2 2.5537(6) . ?
C1 C2 1.3900 . ?
C1 N1 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 N1 1.3900 . ?
C5 H5 0.9300 . ?
Te2 C6 2.0970(17) . ?
Br2 Cu2 2.3964(6) . ?
Cu2 N2 2.0469(17) . ?
Cu2 N4 2.090(3) . ?
Cu2 Te3 2.5599(5) . ?
Te3 C11 2.0953(17) . ?
Te3 Te4 2.7327(4) . ?
Te4 C16 2.142(3) . ?
C6 C7 1.3900 . ?
C6 N2 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 N2 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 N3 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 N3 1.3900 . ?
C15 H15 0.9300 . ?
C16 N4 1.338(4) . ?
C16 C17 1.384(5) . ?
C17 C18 1.376(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(6) . ?
C19 H19 0.9300 . ?
C20 N4 1.360(5) . ?
C20 H20 0.9300 . ?
