Crystal Growth and Structure and Magnetic Properties of the 5d Oxide Ca3LiOsO6: Extended Superexchange Magnetic Interaction in Oxide
Youguo Shi; Yanfeng Guo; Shan Yu; Masao Arai; Akira Sato; Alexei A. Belik; Kazunari Yamaura; Eiji Takayama-Muromachi; Journal of the American Chemical Society 132 (2010) 8474–8483; doi:10.1021/ja102606q

data_4102563
_publ_section_title
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 Crystal Growth and Structure and Magnetic Properties of the 5d Oxide
 Ca3LiOsO6: Extended Superexchange Magnetic Interaction in Oxide
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8474
_journal_page_last               8483
_journal_paper_doi               10.1021/ja102606q
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'Ca3 Li O6 Os'
_chemical_formula_weight         413.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_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                   9.2738(2)
_cell_length_b                   9.2738(2)
_cell_length_c                   10.7801(4)
_cell_measurement_reflns_used    569
_cell_measurement_temperature    290
_cell_measurement_theta_max      40.46
_cell_measurement_theta_min      3.61
_cell_volume                     802.91(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290
_diffrn_detector_area_resol_mean ' '
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  '. '
_diffrn_measurement_method       ' '
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5487
_diffrn_reflns_theta_full        40.46
_diffrn_reflns_theta_max         40.46
_diffrn_reflns_theta_min         4.40
_diffrn_standards_decay_%        ' '
_diffrn_standards_interval_count ' '
_diffrn_standards_interval_time  ' '
_diffrn_standards_number         ' '
_exptl_absorpt_coefficient_mu    26.653
_exptl_absorpt_correction_T_max  0.1180
_exptl_absorpt_correction_T_min  0.0280
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal rod'
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.933
_refine_diff_density_min         -2.079
_refine_diff_density_rms         0.350
_refine_ls_extinction_coef       0.0048(3)
_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   1.218
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0218
_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^)+(0.0307P)^2^+3.6686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                557
_reflns_number_total             569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja102606q_si_001.cif
_cod_data_source_block           closo2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'HEXAGONAL' changed to 'hexagonal'
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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4102563