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_4321123
_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            'P6 Rb4 Se18 Th2'
_chemical_formula_weight         2413.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                107.6140(10)
_cell_angle_beta                 92.0590(10)
_cell_angle_gamma                90.4090(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5369(5)
_cell_length_b                   16.6914(8)
_cell_length_c                   10.2864(5)
_cell_measurement_temperature    223(2)
_cell_volume                     1722.89(14)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9271
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    33.530
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.651
_exptl_crystal_description       plate
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.980
_refine_diff_density_min         -5.500
_refine_diff_density_rms         0.511
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.012
_refine_ls_goodness_of_fit_obs   1.018
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8742
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.011
_refine_ls_restrained_S_obs      1.018
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_obs          0.0476
_refine_ls_shift/esd_max         -1.370
_refine_ls_shift/esd_mean        0.083
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1238
_refine_ls_wR_factor_obs         0.1146
_reflns_number_observed          7457
_reflns_number_total             8742
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990767w_2.cif
_cod_data_source_block           pmb1203
_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^)+(0.0831P)^2^+0.0000P] 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^)+(0.0831P)^2^+0.0000P] 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               4321123