Twinning and structure of Eu~0.6~Sr~0.4~MnO~3~
Rafael Tamazyan; Nicola Rotiroti; Sander van Smaalen; Yakov Mukovskii; A. Arsenov; Acta Crystallographica Section C 62 (2006) i3–i5; doi:10.1107/S0108270105036644

data_2014304
_publ_section_title
;
 Twinning and structure of Eu~0.6~Sr~0.4~MnO~3~
;
_journal_coeditor_code           BC1078
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i3
_journal_page_last               i5
_journal_paper_doi               10.1107/S0108270105036644
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Eu0.59 Sr0.41 Mn O4'
_chemical_formula_moiety         'Eu2.36 Mn4 O12 Sr1.64'
_chemical_formula_structural     'Eu0.59 Mn1 O3 Sr0.41'
_chemical_formula_sum            'Eu2.36 Mn4 O12 Sr1.64'
_chemical_formula_weight         228.50
_chemical_name_common            'Europium strontium  manganite perovskite'
_chemical_name_systematic        'Europium strontium manganese trioxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4290(10)
_cell_length_b                   5.4430(10)
_cell_length_c                   7.660(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      18.67
_cell_volume                     226.35(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1988)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  JANA2000
_computing_structure_refinement  JANA2000
_computing_structure_solution    'JANA2000 (Petricek & Dusek, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  MACH3
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2578
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         4.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    31.121
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.150
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(HABITUS; Herrendorf & B\"arnighausen, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.6997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             407
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.016
_refine_diff_density_max         2.05
_refine_diff_density_min         -2.85
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.28
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         2574
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0001F^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0438
_reflns_number_gt                1539
_reflns_number_total             2578
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bc1078.cif
_cod_data_source_block           I
_cod_database_code               2014304
_cod_database_fobs_code          2014304