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_4319718
_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            'K4 La0.67 P2 Se8'
_chemical_formula_weight         943.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_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                   19.0962(2)
_cell_length_b                   9.14080(10)
_cell_length_c                   10.2588(2)
_cell_measurement_temperature    159(2)
_cell_volume                     1790.72(4)
_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      159(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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5519
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    18.957
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.498
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1665
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.106
_refine_ls_goodness_of_fit_obs   1.125
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         1150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_restrained_S_obs      1.125
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_obs          0.0353
_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^)+(0.0306P)^2^+24.7035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0812
_refine_ls_wR_factor_obs         0.0755
_reflns_number_observed          966
_reflns_number_total             1150
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000595z_3.cif
_cod_data_source_block           K4La0.67(PSe4)2
_cod_depositor_comments
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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^)+(0.0306P)^2^+24.7035P] 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^)+(0.0306P)^2^+24.7035P] 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               4319718