Crystal Growth and Structure Determination of Oxygen-Deficient Sr6Co5O15
Sun, Junliang; Li, Guobao; Li, Zhaofei; You, Liping; Lin, Jianhua; Inorganic Chemistry 45 (2006) 8394–8402; doi:10.1021/ic060862m

data_4332805
_publ_section_title
;
 Crystal Growth and Structure Determination of Oxygen-Deficient Sr6Co5O15
;
_journal_issue                   20
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8394
_journal_page_last               8402
_journal_paper_doi               10.1021/ic060862m
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'Co1.25 O3.67 Sr1.5'
_chemical_formula_weight         263.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            12
_cell_length_a                   9.4586(14)
_cell_length_b                   9.4586(14)
_cell_length_c                   12.4692(19)
_cell_measurement_temperature    296(2)
_cell_volume                     966.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2596
_diffrn_reflns_theta_full        33.38
_diffrn_reflns_theta_max         33.38
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    30.968
_exptl_absorpt_correction_T_max  0.0521
_exptl_absorpt_correction_T_min  0.0077
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Xred, Xshape)'
_exptl_crystal_density_diffrn    5.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.686
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0041P)^2^+54.7732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                775
_reflns_number_total             800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060862msup1.cif
_cod_data_source_block           r-3crv
_cod_original_cell_volume        966.1(2)
_cod_original_sg_symbol_H-M      R-3:H
_cod_original_formula_sum        'Co1.25 O3.67 Sr1.50'
_cod_database_code               4332805