A planar dianionic ditelluride and a cyclic tritelluride supported by P2N2 rings
Nordheider, Andreas; Chivers, Tristram; Thirumoorthi, Ramalingam; Athukorala Arachchige, Kasun S.; Slawin, Alexandra M. Z.; Woollins, J. Derek; Vargas-Baca, Ignacio; Dalton Transactions 42 (2013) 3291–; doi:10.1039/c2dt32716c

data_7020973
_publ_section_title
;
 A planar dianionic ditelluride and a cyclic tritelluride supported by
 P2N2 rings
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              3291
_journal_paper_doi               10.1039/c2dt32716c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C16 H36 N4 P2 Te3'
_chemical_formula_sum            'C16 H36 N4 P2 Te3'
_chemical_formula_weight         729.23
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000(9)
_cell_angle_beta                 107.3540(11)
_cell_angle_gamma                90.0000(12)
_cell_formula_units_Z            8
_cell_length_a                   33.1490(2)
_cell_length_b                   14.2630(3)
_cell_length_c                   11.5420(3)
_cell_measurement_reflns_used    20122
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.6
_cell_volume                     5208.70(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'KappaCCD (Nonius, FR540C)'
_diffrn_measurement_method       'phi\omega scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Enraf Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20105
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    3.469
_exptl_absorpt_correction_T_max  0.6810
_exptl_absorpt_correction_T_min  0.4328
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.639
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0358
_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/[\s^2^(Fo^2^)+(0.0140P)^2^+38.3894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                5360
_reflns_number_total             5894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32716c.txt
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               7020973