#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:21:51 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/86/7058624.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_7058624
loop_
_publ_author_name
'Mostaghimi, Farzin'
'Lork, Enno'
'Hong, Intek'
'Roemmele, Tracey L.'
'Boeré, René T.'
'Mebs, Stefan'
'Beckmann, Jens'
_publ_section_title
;
 The reaction of phenoxatellurine with single-electron oxidizers revisited
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12754
_journal_paper_doi               10.1039/C9NJ02401H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C13 H10 Al Cl5 O Te'
_chemical_formula_weight         514.04
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-02-04 deposited with the CCDC.    2019-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.021(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4998(5)
_cell_length_b                   13.2979(7)
_cell_length_c                   13.2281(7)
_cell_measurement_reflns_used    9774
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.22
_cell_volume                     1766.08(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46773
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    2.484
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0241P)²+2.0767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                3918
_reflns_number_total             4398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9nj02401h2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058624--7058628.cif.
;
_cod_original_cell_volume        1766.07(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7058624
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2987(2) 0.15633(18) 0.34991(17) 0.0205(4) Uani 1 1 d .
H1A H 0.2487 0.2097 0.3708 0.025 Uiso 1 1 calc R
H1B H 0.2842 0.0952 0.3851 0.025 Uiso 1 1 calc R
C21 C 0.4891(2) 0.18016(16) 0.14528(17) 0.0163(4) Uani 1 1 d .
Cl1 Cl 0.46889(5) 0.18666(5) 0.39363(4) 0.02545(12) Uani 1 1 d .
C20 C 0.4015(2) 0.10352(16) 0.15215(16) 0.0154(4) Uani 1 1 d .
C25 C 0.4364(2) 0.00294(16) 0.14355(16) 0.0177(4) Uani 1 1 d .
H25 H 0.3773 -0.0482 0.1466 0.021 Uiso 1 1 calc R
C24 C 0.5593(2) -0.02012(17) 0.13052(17) 0.0205(4) Uani 1 1 d .
H24 H 0.5829 -0.0868 0.1247 0.025 Uiso 1 1 calc R
C23 C 0.6468(2) 0.05650(18) 0.12611(18) 0.0210(4) Uani 1 1 d .
H23 H 0.7299 0.0407 0.1189 0.025 Uiso 1 1 calc R
C22 C 0.6124(2) 0.15622(17) 0.13233(18) 0.0197(4) Uani 1 1 d .
H22 H 0.6713 0.2070 0.1279 0.024 Uiso 1 1 calc R
C10 C 0.2316(2) 0.28582(16) 0.14209(17) 0.0173(4) Uani 1 1 d .
C11 C 0.3488(2) 0.32882(16) 0.13453(17) 0.0180(4) Uani 1 1 d .
C12 C 0.3515(2) 0.43092(17) 0.11058(18) 0.0220(4) Uani 1 1 d .
H12 H 0.4294 0.4601 0.1044 0.026 Uiso 1 1 calc R
C13 C 0.2378(3) 0.48858(17) 0.09608(18) 0.0260(5) Uani 1 1 d .
H13 H 0.2399 0.5566 0.0805 0.031 Uiso 1 1 calc R
C14 C 0.1206(3) 0.44601(19) 0.10453(19) 0.0271(5) Uani 1 1 d .
H14 H 0.0453 0.4857 0.0960 0.032 Uiso 1 1 calc R
C15 C 0.1165(2) 0.34478(18) 0.12558(18) 0.0228(5) Uani 1 1 d .
H15 H 0.0373 0.3155 0.1289 0.027 Uiso 1 1 calc R
O1 O 0.46986(15) 0.28200(11) 0.15283(13) 0.0212(3) Uani 1 1 d .
Al1 Al -0.07875(6) 0.31222(5) 0.34103(5) 0.01712(13) Uani 1 1 d .
Cl5 Cl 0.10779(6) 0.38492(5) 0.41243(5) 0.02710(12) Uani 1 1 d .
Cl3 Cl -0.18486(6) 0.29092(5) 0.45342(5) 0.03001(13) Uani 1 1 d .
Cl4 Cl -0.19343(6) 0.40251(4) 0.21180(4) 0.02306(11) Uani 1 1 d .
Cl2 Cl -0.03802(5) 0.17062(4) 0.27992(5) 0.02114(11) Uani 1 1 d .
Te1 Te 0.220997(13) 0.134708(10) 0.180259(10) 0.01460(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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
Cl1 C1 Te1 114.13(11)
O1 C21 C22 113.27(19)
O1 C21 C20 126.95(19)
C22 C21 C20 119.8(2)
C21 C20 C25 119.97(19)
C21 C20 Te1 121.32(15)
C25 C20 Te1 118.68(15)
C24 C25 C20 119.8(2)
C23 C24 C25 119.7(2)
C22 C23 C24 121.0(2)
C23 C22 C21 119.7(2)
C11 C10 C15 120.0(2)
C11 C10 Te1 121.77(16)
C15 C10 Te1 118.18(16)
O1 C11 C10 126.59(19)
O1 C11 C12 113.72(19)
C10 C11 C12 119.6(2)
C13 C12 C11 119.8(2)
C12 C13 C14 120.8(2)
C15 C14 C13 119.8(2)
C14 C15 C10 120.0(2)
C11 O1 C21 125.54(17)
Cl3 Al1 Cl5 110.58(4)
Cl3 Al1 Cl2 110.55(4)
Cl5 Al1 Cl2 107.81(4)
Cl3 Al1 Cl4 110.21(4)
Cl5 Al1 Cl4 109.05(4)
Cl2 Al1 Cl4 108.58(4)
C20 Te1 C10 91.90(8)
C20 Te1 C1 97.19(8)
C10 Te1 C1 95.29(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 Cl1 1.757(2)
C1 Te1 2.171(2)
C21 O1 1.377(3)
C21 C22 1.392(3)
C21 C20 1.394(3)
C20 C25 1.400(3)
C20 Te1 2.077(2)
C25 C24 1.385(3)
C24 C23 1.384(3)
C23 C22 1.383(3)
C10 C11 1.387(3)
C10 C15 1.403(3)
C10 Te1 2.083(2)
C11 O1 1.372(3)
C11 C12 1.396(3)
C12 C13 1.384(3)
C13 C14 1.388(4)
C14 C15 1.378(3)
Al1 Cl3 2.1217(8)
Al1 Cl5 2.1400(9)
Al1 Cl2 2.1411(8)
Al1 Cl4 2.1467(9)
