Crystal Growth of Novel Osmium-Containing Triple Perovskites
Katharine E. Stitzer; Ahmed El Abed; Mark D. Smith; Matthew J. Davis; Seung-Joo Kim; Jacques Darriet; Hans-Conrad zur Loye; Inorganic Chemistry 42 (2003) 947–949; doi:10.1021/ic026124p

data_4313192
_publ_contact_author
;
 Hanno zur Loye
 University of South Carolina
 Dept. of Chemistry and Biochemistry
 Columbia, SC 29208
;
_publ_contact_author_email       ' zurloye@sc.edu '
_publ_section_title
;
 Crystal Growth of Novel Osmium-Containing Triple Perovskites
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              947
_journal_page_last               949
_journal_paper_doi               10.1021/ic026124p
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Ba3 Na O9 Os2'
_chemical_formula_weight         959.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_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                   5.88580(10)
_cell_length_b                   5.88580(10)
_cell_length_c                   14.3451(5)
_cell_measurement_reflns_used    4378
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.604
_cell_measurement_theta_min      2.840
_cell_volume                     430.373(18)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_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 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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6055
_diffrn_reflns_theta_full        42.60
_diffrn_reflns_theta_max         42.60
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    43.013
_exptl_absorpt_correction_T_max  0.1777
_exptl_absorpt_correction_T_min  0.0791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.299
_refine_diff_density_min         -3.780
_refine_diff_density_rms         0.416
_refine_ls_extinction_coef       0.0118(6)
_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   1.234
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0245P)^2^+12.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                635
_reflns_number_total             648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026124p-2_s1_1.cif
_cod_data_source_block           k3047bs
_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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313192