The Tellurophosphate K4P8Te4: Phase-Change Properties, Exfoliation, Photoluminescence in Solution and Nanospheres
In Chung; Jung-Hwan Song; Myung Gil Kim; Christos D. Malliakas; Angela L. Karst; Arthur J. Freeman; David P. Weliky; Mercouri G. Kanatzidis; Journal of the American Chemical Society 131 (2009) 16303–16312; doi:10.1021/ja907273g

data_4105329
_publ_contact_author_address
;
Prof. Mercouri Kanatzidis
Department of Chemistry
Northwestern University
Evanston
IL
60208
UNITED STATES OF AMERICA
;
_publ_contact_author_email       m-kanatzidis@northwestern.edu
_publ_contact_author_name        'Prof. Mercouri G. Kanatzidis'
_publ_section_title
;
 The Tellurophosphate K4P8Te4: Phase-Change Properties, Exfoliation,
 Photoluminescence in Solution and Nanospheres
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16303
_journal_page_last               16312
_journal_paper_doi               10.1021/ja907273g
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'P8 Te4, 4(K)'
_chemical_formula_sum            'K4 P8 Te4'
_chemical_formula_weight         914.58
_chemical_melting_point          761
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.420(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   6.9458(14)
_cell_length_b                   6.5551(13)
_cell_length_c                   9.955(2)
_cell_measurement_reflns_used    1867
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.746
_cell_measurement_theta_min      2.933
_cell_volume                     453.24(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'phi and omege 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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4713
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.05
_diffrn_standards_interval_count 0.3
_diffrn_standards_interval_time  50
_exptl_absorpt_coefficient_mu    7.969
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'ruby red'
_exptl_crystal_density_diffrn    3.351
_exptl_crystal_description       needle
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.008
_refine_diff_density_max         2.363
_refine_diff_density_min         -2.307
_refine_diff_density_rms         0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+3.5987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                926
_reflns_number_total             1167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja907273g_si_002.cif
_cod_data_source_block           K4P8Te4
_cod_original_cell_volume        453.25(16)
_cod_database_code               4105329