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_4320828
_publ_section_title
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 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_formula_sum            'Eu Li P Se4'
_chemical_formula_weight         505.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           40
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_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                   10.5592(9)
_cell_length_b                   10.4150(11)
_cell_length_c                   6.4924(7)
_cell_measurement_temperature    293(2)
_cell_volume                     714.00(12)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1282
_diffrn_reflns_theta_max         27.27
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    29.273
_exptl_crystal_density_diffrn    4.705
_exptl_crystal_F_000             868
_refine_diff_density_max         2.875
_refine_diff_density_min         -1.883
_refine_diff_density_rms         0.542
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(10)
_refine_ls_extinction_coef       0.0096(10)
_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   1.068
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         629
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_obs          0.0503
_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^)+(0.0783P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1250
_refine_ls_wR_factor_obs         0.1245
_reflns_number_observed          609
_reflns_number_total             629
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991090f_1.cif
_cod_data_source_block           final
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0783P)^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^)+(0.0783P)^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 
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_cod_database_code               4320828