Peri-Substituted Phosphorus-Tellurium Systems-An Experimental and Theoretical Investigation of the P···Te through-Space Interaction.
Nordheider, Andreas; Hupf, Emanuel; Chalmers, Brian A.; Knight, Fergus R.; Bühl, Michael; Mebs, Stefan; Chęcińska, Lilianna; Lork, Enno; Camacho, Paula Sanz; Ashbrook, Sharon E.; Athukorala Arachchige, Kasun S.; Cordes, David B.; Slawin, Alexandra M. Z.; Beckmann, Jens; Woollins, J. Derek; Inorganic chemistry 54 (2015) 2435–; doi:10.1021/ic503056z

data_4342432
_publ_section_title
;
 Peri-Substituted Phosphorus-Tellurium Systems-An Experimental and
 Theoretical Investigation of the P&#x00B7;&#x00B7;&#x00B7;Te
 through-Space Interaction.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2435
_journal_paper_doi               10.1021/ic503056z
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C29 H31 Cl2 P Te'
_chemical_formula_sum            'C29 H31 Cl2 P Te'
_chemical_formula_weight         609.04
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.467(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.1171(13)
_cell_length_b                   13.8840(15)
_cell_length_c                   15.8702(18)
_cell_measurement_reflns_used    7970
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.96
_cell_volume                     2625.5(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18144
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1224.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         4.90
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4732
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0602P)^2^+53.0561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1971
_reflns_number_gt                4345
_reflns_number_total             4732
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic503056z_si_001.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4342430--4342441.cif.'
_cod_database_code               4342432