Interwoven Pair of Open Frameworks in the Thiosphosphate K6Yb3(PS4)5
Jennifer A. Aitken; Mercouri G. Kanatzidis; Journal of the American Chemical Society 126 (2004) 11780–11781; doi:10.1021/ja0474648

data_4112969
_publ_section_title
;
 Interwoven Pair of Open Frameworks in the Thiosphosphate K6Yb3(PS4)5
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11780
_journal_page_last               11781
_journal_paper_doi               10.1021/ja0474648
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'K6 P5 S20 Yb3'
_chemical_formula_weight         1549.77
_chemical_name_systematic
; 
 ? 
;
_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                90.00
_cell_angle_beta                 118.9400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.120(3)
_cell_length_b                   12.5509(12)
_cell_length_c                   25.193(3)
_cell_measurement_reflns_used    7042
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.29
_cell_volume                     7504.4(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1001
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            80661
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    9.412
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.583685
_exptl_absorpt_correction_type   semiempirical
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.743
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             5752
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.999
_refine_diff_density_min         -2.788
_refine_diff_density_rms         0.647
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         80736
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1894
_reflns_number_gt                42438
_reflns_number_total             80736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0474648si20040430_095253.cif
_cod_data_source_block           kybpscs
_cod_original_cell_volume        7504.3(13)
_cod_database_code               4112969