A Comparative Study of Two New Structure Types. Synthesis and Structural and Electronic Characterization of K(RE)P2Se6 (RE = Y, La, Ce, Pr, Gd)
John H. Chen; Peter K. Dorhout; J. E. Ostenson; Inorganic Chemistry 35 (1996) 5627–5633; doi:10.1021/ic9516121

data_4323896
_publ_contact_author
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      Peter K. Dorhout
      Department of Chemistry
      Colorado State University
      Fort Collins, CO  80523  USA
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_publ_contact_author_email       pkd@lamar.colostate.edu
_publ_contact_author_fax         970-491-1801
_publ_contact_author_phone       970-491-0624
_publ_section_title
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 A Comparative Study of Two New Structure Types. Synthesis and Structural
 and Electronic Characterization of K(RE)P2Se6 (RE = Y, La, Ce, Pr, Gd)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5627
_journal_page_last               5633
_journal_paper_doi               10.1021/ic9516121
_journal_volume                  35
_journal_year                    1996
_chemical_compound_source        synthesized
_chemical_formula_sum            'K P2 Se6 Y'
_chemical_formula_weight         663.71
_chemical_name_common            'potassium yttrium selenodiphosphate (IV)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   6.7366(5)
_cell_length_b                   7.4286(6)
_cell_length_c                   21.603(2)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      6.54
_cell_volume                     1081.09(16)
_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      298(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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3518
_diffrn_reflns_theta_max         31.94
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        9.44
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    26.207
_exptl_absorpt_correction_T_max  0.6491
_exptl_absorpt_correction_T_min  0.1026
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            clear_light_yellow
_exptl_crystal_density_diffrn    4.078
_exptl_crystal_description       clear_yellow_plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.325
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.42(3)
_refine_ls_extinction_coef       0.0002(2)
_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   1.039
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_obs          0.0402
_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^)+(0.0410P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0874
_refine_ls_wR_factor_obs         0.0838
_reflns_number_observed          1321
_reflns_number_total             1514
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9516121.cif
_cod_data_source_block           pd37
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0410P)^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^)+(0.0410P)^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_original_cell_volume        1081.1(2)
_cod_database_code               4323896