Synthesis and Structural Characterization of Quaternary Thorium Selenophosphates: A2ThP3Se9 (A = K, Rb) and Cs4Th2P5Se17
Paula M. Briggs Piccoli; Kent D. Abney; Jon R. Schoonover; Peter K. Dorhout; Inorganic Chemistry 39 (2000) 2970–2976; doi:10.1021/ic990767w

data_4321124
_publ_section_title
;
 Synthesis and Structural Characterization of Quaternary Thorium
 Selenophosphates: A2ThP3Se9 (A = K, Rb) and Cs4Th2P5Se17
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2970
_journal_page_last               2976
_journal_paper_doi               10.1021/ic990767w
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'K2 P3 Se9 Th'
_chemical_formula_weight         1113.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                107.6370(10)
_cell_angle_beta                 91.6520(10)
_cell_angle_gamma                90.3430(10)
_cell_formula_units_Z            4
_cell_length_a                   10.4582(5)
_cell_length_b                   16.5384(8)
_cell_length_c                   10.2245(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1684.42(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_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    0.0846
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6265
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    29.047
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.392
_exptl_crystal_description       plate
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.998
_refine_diff_density_min         -4.171
_refine_diff_density_rms         0.651
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.920
_refine_ls_goodness_of_fit_obs   0.941
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_restrained_S_obs      0.941
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_obs          0.0589
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1147P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1552
_refine_ls_wR_factor_obs         0.1463
_reflns_number_observed          5334
_reflns_number_total             6265
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990767w_3.cif
_cod_data_source_block           ccd112d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1147P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1147P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321124