LiEuPSe4 and KEuPSe4: Novel Selenophosphates with the Tetrahedral [PSe4]3- Building Block
Jennifer A. Aitken; Konstantinos Chondroudis; Victor G. Young,; Mercouri G. Kanatzidis; Inorganic Chemistry 39 (2000) 1525–1533; doi:10.1021/ic991090f

data_4320829
_publ_section_title
;
 LiEuPSe4 and KEuPSe4: Novel Selenophosphates with the Tetrahedral
 [PSe4]3- Building Block
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1525
_journal_page_last               1533
_journal_paper_doi               10.1021/ic991090f
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'C. Konstantinos / Prof. M. Kanatzidis - MSU'
_chemical_formula_sum            'Eu2 K2 P2 Se8'
_chemical_formula_weight         1075.74
_chemical_name_common            96262q
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.677(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   6.8469(6)
_cell_length_b                   6.9521(6)
_cell_length_c                   9.0436(8)
_cell_measurement_temperature    173(2)
_cell_volume                     410.15(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(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  T1=0.0581/T2=0.0635
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            T1=2102/T2=2116
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    25.990
_exptl_absorpt_correction_T_max  1.000/1.000
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    4.355
_exptl_crystal_description       Plate
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.015
_refine_diff_density_max         3.674
_refine_diff_density_min         -3.098
_refine_diff_density_rms         0.535
_refine_ls_extinction_coef       0.0076(27)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_goodness_of_fit_obs   1.124
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_restrained_S_obs      1.124
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_obs          0.0516
_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^)+(0.0655P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1242
_refine_ls_wR_factor_obs         0.1200
_reflns_number_observed          660
_reflns_number_total             743
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991090f_2.cif
_cod_data_source_block           twq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0655P)^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^)+(0.0655P)^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               4320829