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_4319716
_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            'K2 La P2 Se7'
_chemical_formula_weight         831.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.4840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.42690(10)
_cell_length_b                   7.20540(10)
_cell_length_c                   21.0276(5)
_cell_measurement_temperature    298(2)
_cell_volume                     1416.12(4)
_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      298(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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8862
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    21.775
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.901
_exptl_crystal_description       plate
_exptl_crystal_F_000             1452
_refine_diff_density_max         1.285
_refine_diff_density_min         -1.503
_refine_diff_density_rms         0.280
_refine_ls_extinction_coef       0.00209(13)
_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   1.061
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         3385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_obs          0.0429
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0970
_refine_ls_wR_factor_obs         0.0890
_reflns_number_observed          2582
_reflns_number_total             3385
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000595z_1.cif
_cod_data_source_block           K2La(P2Se6)1/2(PSe4)
_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^)+(0.0371P)^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^)+(0.0371P)^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               4319716