Synthesis, Structure, and Magnetic Properties of Na3LnMn3O3(AsO4)3 (Ln = La, Sm, and Gd): A New 3d-4f Series Exhibiting One-Dimensional Manganese(III) Oxide Chains Connected via LnO9 Units
J. Palmer West; Shiou-Jyh Hwu; Wendy L. Queen; Inorganic Chemistry 48 (2009) 8439–8444; doi:10.1021/ic901043g

data_4303070
_publ_section_title
;
Synthesis, Structure, and Magnetic Properties of Na3LnMn3O3(AsO4)3 (Ln = La,
Sm, and Gd): A New 3d-4f Series Exhibiting One-Dimensional Manganese(III)
Oxide Chains Connected via LnO9 Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8439
_journal_page_last               8444
_journal_paper_doi               10.1021/ic901043g
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'As3 Gd Mn3 Na3 O15'
_chemical_formula_weight         855.80
_chemical_name_systematic
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 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   none
_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            2
_cell_length_a                   11.0906(16)
_cell_length_b                   11.0906(16)
_cell_length_c                   5.9540(12)
_cell_measurement_reflns_used    408
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.12
_cell_volume                     634.23(18)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker 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  0.1069
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5285
_diffrn_reflns_theta_full        24.92
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    16.037
_exptl_absorpt_correction_T_max  0.7398
_exptl_absorpt_correction_T_min  0.0602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB,RIGAKU/MSC,The Woodlands,TX,USA,1999.'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    4.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.232
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0466
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                346
_reflns_number_total             408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901043g_si_002_3.cif
_cod_data_source_block           Na3GdMn3O3(AsO4)3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4303070