Bi1-xCaxMnO3(x= 0.4 and 0.45): X-ray Single-Crystal and Electron Microscopy Study
Giot, M.; Beran, P.; Pérez, O.; Malo, S.; Hervieu, M.; Raveau, B.; Nevriva, M.; Knizek, K.; Roussel, P.; Chemistry of Materials 18 (2006) 3225–; doi:10.1021/cm060222h

data_4001535
_publ_section_title
;
 Bi1-xCaxMnO3(x= 0.4 and 0.45): X-ray Single-Crystal and Electron
 Microscopy Study
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3225
_journal_paper_doi               10.1021/cm060222h
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'Bi0.597 Ca0.403 Mn O3'
_chemical_formula_weight         243.8
_chemical_name_systematic        ' ?'
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2bc -2bc'
_symmetry_space_group_name_H-M   'P n m 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.9717
_cell_length_b                   7.5778
_cell_length_c                   5.4103
_cell_measurement_temperature    150
_cell_volume                     449.820
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.96
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.1611
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13072
_diffrn_reflns_theta_full        44.98
_diffrn_reflns_theta_max         44.98
_diffrn_reflns_theta_min         5.94
_exptl_absorpt_coefficient_mu    56.159
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    7.1991
_exptl_crystal_F_000             853
_refine_ls_goodness_of_fit_gt    4.80
_refine_ls_goodness_of_fit_ref   4.92
_refine_ls_number_parameters     75
_refine_ls_number_reflns         3414
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.0250
_refine_ls_shift/su_mean         0.0058
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                2338
_reflns_number_total             3414
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm060222hsi20060127_122946.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '150K' was changed to '150' -
the value should be numeric and without a unit
designator.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        449.8196
_cod_original_sg_symbol_Hall     'P 2zbc;-2y'
_cod_original_formula_sum        'Bi0.597 Ca0.403 Mn1 O3'
_cod_database_code               4001535