Selenophosphate Phase Diagrams Developed in Conjunction with the Synthesis of the New Compounds K2La(P2Se6)1/2(PSe4), K3La(PSe4)2, K4La0.67(PSe4)2, K9-xLa1+x/3(PSe4)4 (x = 0.5), and KEuPSe4
Evenson; Peter K. Dorhout; Inorganic Chemistry 40 (2001) 2875–2883; doi:10.1021/ic000595z

data_4319720
_publ_section_title
;
 Selenophosphate Phase Diagrams Developed in Conjunction with the
 Synthesis of the New Compounds K2La(P2Se6)1/2(PSe4), K3La(PSe4)2,
 K4La0.67(PSe4)2, K9-xLa1+x/3(PSe4)4 (x = 0.5), and KEuPSe4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2875
_journal_page_last               2883
_journal_paper_doi               10.1021/ic000595z
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'Eu K P Se4'
_chemical_formula_weight         537.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5156(11)
_cell_length_b                   7.0126(5)
_cell_length_c                   6.9015(4)
_cell_measurement_temperature    170(2)
_cell_volume                     847.71(9)
_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-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measurement_device       'Bruker CCD'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5130
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    25.150
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'red, clear'
_exptl_crystal_density_diffrn    4.214
_exptl_crystal_description       prism
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.829
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       0.0058(3)
_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   1.094
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_obs          0.0237
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+2.5700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0565
_refine_ls_wR_factor_obs         0.0523
_reflns_number_observed          988
_reflns_number_total             1080
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000595z_5.cif
_cod_data_source_block           KEuPSe4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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^)+(0.0227P)^2^+2.5700P] 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^)+(0.0227P)^2^+2.5700P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'K Eu P Se4'
_cod_database_code               4319720