(NaLa2)NaPtO6: The First 2H-Perovskite Related Oxide with a Rare Earth Cation on the A-Site
Matthew J. Davis; Mark D. Smith; Hans-Conrad zur Loye; Inorganic Chemistry 42 (2003) 6980–6982; doi:10.1021/ic034679u

data_4312428
_publ_contact_author
;
 Hans-Conrad zur Loye
 University of South Carolina
 Dept. of Chemistry and Biochemistry
 Columbia, SC 29208
;
_publ_contact_author_email       ' zurloye@sc.edu '
_publ_section_title
;
 (NaLa2)NaPtO6: The First 2H-Perovskite Related Oxide with a Rare Earth
 Cation on the A-Site
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6980
_journal_page_last               6982
_journal_paper_doi               10.1021/ic034679u
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'La2 Na2 O6 Pt'
_chemical_formula_sum            'La2 Na2 O6 Pt'
_chemical_formula_weight         614.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.5031(2)
_cell_length_b                   9.5031(2)
_cell_length_c                   11.4625(5)
_cell_measurement_reflns_used    2708
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.170
_cell_measurement_theta_min      4.289
_cell_volume                     896.48(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            390
_diffrn_reflns_theta_full        33.21
_diffrn_reflns_theta_max         33.21
_diffrn_reflns_theta_min         4.29
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    37.498
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5083
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    6.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.172
_refine_diff_density_min         -2.390
_refine_diff_density_rms         0.305
_refine_ls_extinction_coef       0.00030(4)
_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_ref   1.039
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0071P)^2^+66.5258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0457
_reflns_number_gt                385
_reflns_number_total             390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034679usi20030822_024442.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4312428