Single-Crystal Structure of the 2H-Related Perovskites (A3-xNax)NaBO6(A = La, Pr, Nd; B = Rh, Pt)
Macquart, René B.; Gemmill, William R.; Davis, Matthew J.; Smith, Mark D.; zur Loye, Hans-Conrad; Inorganic Chemistry 45 (2006) 4391–4395; doi:10.1021/ic060105o

data_4332190
_publ_section_title
;
 Single-Crystal Structure of the 2H-Related Perovskites (A3-xNax)NaBO6(A =
 La, Pr, Nd; B = Rh, Pt)
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_journal_issue                   11
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4391
_journal_page_last               4395
_journal_paper_doi               10.1021/ic060105o
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'Na1.55 O6 Pr2.45 Rh'
_chemical_formula_sum            'Na1.55 O6 Pr2.45 Rh'
_chemical_formula_weight         579.58
_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                   9.3534(2)
_cell_length_b                   9.3534(2)
_cell_length_c                   11.3386(5)
_cell_measurement_reflns_used    2445
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.024
_cell_measurement_theta_min      4.358
_cell_volume                     859.07(5)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5657
_diffrn_reflns_theta_full        35.18
_diffrn_reflns_theta_max         35.18
_diffrn_reflns_theta_min         4.36
_exptl_absorpt_coefficient_mu    23.397
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1527
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.486
_refine_diff_density_min         -1.889
_refine_diff_density_rms         0.328
_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   1.263
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0047P)^2^+25.5318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0453
_reflns_number_gt                401
_reflns_number_total             432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060105osup1.cif
_cod_data_source_block           Pr2.45Na1.55RhO6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4332190