Monoclinic La~1{-~<i>x</i>}Ba~<i>x~</i>MnO~3~ (<i>x</i> = 0.185) at 160 K
Nicola Rotiroti; Rafael Tamazyan; Sander van Smaalen; Ya. Mukovskii; Acta Crystallographica Section C 61 (2005) i83–i85; doi:10.1107/S0108270105017518

data_2014963
_publ_section_title
;
 Monoclinic La~1{-~<i>x</i>}Ba~<i>x~</i>MnO~3~ (<i>x</i> = 0.185) at
 160 K
;
_journal_coeditor_code           BC1071
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i83
_journal_page_last               i85
_journal_paper_doi               10.1107/S0108270105017518
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'Ba0.185 La0.815 Mn1 O3'
_chemical_formula_structural     'Ba0.185 La0.815 Mn1 O3'
_chemical_formula_sum            'Ba0.185 La0.815 Mn O3'
_chemical_formula_weight         241.6
_chemical_name_common            'lanthanum barium manganite perovskite'
_chemical_name_systematic        'lanthanum barium manganese trioxide'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.18(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.564(2)
_cell_length_b                   5.510(2)
_cell_length_c                   7.802(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    160
_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      18.37
_cell_volume                     239.19(15)
_computing_cell_refinement       'SETANG LS in CAD-4 Software'
_computing_data_collection
'DATCOL in CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction
;
HELENA (Spek, 1997) and  HABITUS (Herrendorf & B\"arnighausen,
1997)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'Jana2000 (Petricek <i>et al.</i>, 2000)'
_computing_structure_refinement  'Jana2000 (Petricek <i>et al.</i>, 2000)'
_computing_structure_solution    'program (reference?)'
_diffrn_ambient_temperature      160
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'Nonius MACH3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1567
_diffrn_reflns_reduction_process
'data processed with the program HELENA (Spek, 1997)'
_diffrn_reflns_theta_full        39.94
_diffrn_reflns_theta_max         39.94
_diffrn_reflns_theta_min         4.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    22.373
_exptl_absorpt_correction_T_max  0.327
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'(HABITUS; Herrendorf & B\"arnighausen, 1997)'
_exptl_crystal_colour            'translucent dark brown'
_exptl_crystal_density_diffrn    6.7056
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             423.2
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.02
_refine_diff_density_min         -2.99
_refine_ls_extinction_coef       0.00280(10)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.68
_refine_ls_number_parameters     31
_refine_ls_number_reflns         1567
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0
_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          0.0319
_refine_ls_wR_factor_ref         0.0327
_reflns_number_gt                1184
_reflns_number_total             1567
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bc1071.cif
_cod_data_source_block           I
_cod_original_cell_volume        239.19(14)
_cod_original_sg_symbol_H-M      'I 2/c'
_cod_original_formula_sum        'Ba0.185 La0.815 Mn1 O3'
_cod_database_code               2014963
_cod_database_fobs_code          2014963