Wide Compositional and Structural Diversity in the System Tl/Bi/P/Q (Q = S, Se) and Observation of Vicinal P-Tl J Coupling in the Solid State
Matthew A. Gave; Christos D. Malliakas; David P. Weliky; Mercouri G. Kanatzidis; Inorganic Chemistry 46 (2007) 3632–3644; doi:10.1021/ic062465h

data_4307994
_publ_section_title
;
Wide Compositional and Structural Diversity in the System Tl/Bi/P/Q (Q = S,
Se) and Observation of Vicinal P-Tl J Coupling in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3632
_journal_page_last               3644
_journal_paper_doi               10.1021/ic062465h
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Bi P2 Se6 Tl'
_chemical_formula_weight         949.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.250(2)
_cell_length_b                   7.5518(15)
_cell_length_c                   22.834(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2093.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16039
_diffrn_reflns_theta_full        29.21
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    53.261
_exptl_crystal_density_diffrn    6.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3184
_refine_diff_density_max         1.713
_refine_diff_density_min         -2.501
_refine_diff_density_rms         0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         5255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0297P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                3819
_reflns_number_total             5255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062465hsi20061222_051724.cif
_cod_data_source_block           f4tlse
_cod_original_cell_volume        2093.5(7)
_cod_database_code               4307994