Intralayer Cation Ordering in a Brownmillerite Superstructure: Synthesis, Crystal, and Magnetic Structures of Ca2FeCoO5
Ramezanipour, Farshid; Greedan, John E.; Grosvenor, Andrew P.; Britten, James F.; Cranswick, Lachlan M. D.; Garlea, V. Ovidiu; Chemistry of Materials 22 (2010) 6008–; doi:10.1021/cm1023025

data_4000920
_publ_section_title
;
 Intralayer Cation Ordering in a Brownmillerite Superstructure: Synthesis,
 Crystal, and Magnetic Structures of Ca2FeCoO5
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6008
_journal_paper_doi               10.1021/cm1023025
_journal_volume                  22
_journal_year                    2010
_chemical_formula_sum            'Ca2 Co Fe O5'
_chemical_formula_weight         274.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   notdet
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.36750(10)
_cell_length_b                   11.1072(3)
_cell_length_c                   14.7787(3)
_cell_measurement_temperature    293(2)
_cell_volume                     881.07(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26959
_diffrn_reflns_theta_full        45.34
_diffrn_reflns_theta_max         45.34
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    9.300
_exptl_crystal_density_diffrn    4.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_refine_diff_density_max         2.095
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.275
_refine_ls_extinction_coef       0.0080(4)
_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   1.028
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         3785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.6907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                2272
_reflns_number_total             3785
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cm1023025_si_001.cif
_cod_data_source_block           r112_0m
_cod_original_cell_volume        881.08(3)
_cod_original_sg_symbol_H-M      Pbcm
_cod_database_code               4000920