Dependence of the rotational barrier of the Ar-group in RArTeX2 on the R-group [Ar = 2,6-(MeO)2C6H3; R = Me, Et, i-Pr; X = Cl, Br, I]
Asahara, Masahiro; Taomoto, Shoichiro; Tanaka, Masahito; Erabi, Tatsuo; Wada, Masanori; Dalton Transactions  (2003) 973–; doi:10.1039/b210033a

data_7012328
_publ_section_title
;
 Dependence of the rotational barrier of the Ar-group in RArTeX2 on the
 R-group [Ar = 2,6-(MeO)2C6H3; R = Me, Et, i-Pr; X = Cl, Br, I]
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              973
_journal_paper_doi               10.1039/b210033a
_journal_year                    2003
_chemical_formula_moiety         'C9 H12 Cl2 O2 Te '
_chemical_formula_sum            'C9 H12 Cl2 O2 Te'
_chemical_formula_weight         350.70
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2002-10-07
_audit_creation_method           'by CrystalStructure v2.00'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.3486(1)
_cell_length_b                   13.6876(2)
_cell_length_c                   20.6906(3)
_cell_measurement_reflns_used    33939
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.8
_cell_volume                     2364.36(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21578
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.941
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.50
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2697
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.001Fo^2^ + 1.000\s^2^(Fo)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                2456
_reflns_number_total             3065
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b210033a.txt
_cod_data_source_block           '_MePhiTeCl2_'
_cod_original_cell_volume        2364.36(5)
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C9 H12 Cl2 O2 Te '
_cod_database_code               7012328