Evidence of cationic mixing and ordering in the honeycomb layer of Li4MSbO6 (M(iii) = Cr, Mn, Al, Ga) (S.G. C2/c) oxides.
Bhardwaj, Neha; Gupta, Akanksha; Uma, S.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12050–12057; doi:10.1039/c4dt00887a

data_7030801
_publ_section_title
;
 Evidence of cationic mixing and ordering in the honeycomb layer of
 Li4MSbO6 (M(iii) = Cr, Mn, Al, Ga) (S.G. C2/c) oxides.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12050
_journal_page_last               12057
_journal_paper_doi               10.1039/c4dt00887a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'Cr0.5 Li2 O3 Sb0.5'
_chemical_formula_weight         148.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-12-30T15:21:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.93(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.1368(12)
_cell_length_b                   8.890(2)
_cell_length_c                   9.809(3)
_cell_measurement_temperature    293(2)
_cell_volume                     441.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2930
_diffrn_reflns_theta_full        28.88
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         4.22
_exptl_absorpt_coefficient_mu    8.526
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    4.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             540
_refine_diff_density_max         1.534
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.304
_refine_ls_extinction_coef       0.0022(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+2.1214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                508
_reflns_number_total             544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00887a5.cif
_cod_data_source_block           nb-448r-5
_cod_depositor_comments
'Adding full bibliography for 7030801--7030804.cif.'
_cod_original_cell_volume        441.22(19)
_cod_original_formula_sum        'Cr0.50 Li2 O3 Sb0.50'
_cod_database_code               7030801