Structural Evolution under Pressure of BiMnO3.
Calestani, Gianluca; Orlandi, Fabio; Mezzadri, Francesco; Righi, Lara; Merlini, Marco; Gilioli, Edmondo; Inorganic chemistry 53 (2014) 8749–8754; doi:10.1021/ic5013878

data_4340612
_publ_section_title
;
 Structural Evolution under Pressure of BiMnO3.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8749
_journal_page_last               8754
_journal_paper_doi               10.1021/ic5013878
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'Bi Mn O3'
_chemical_formula_sum            'Bi Mn O3'
_chemical_formula_weight         311.92
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4987(2)
_cell_length_b                   7.5692(7)
_cell_length_c                   5.4400(8)
_cell_measurement_reflns_used    148
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.60
_cell_measurement_theta_min      2.60
_cell_volume                     226.42(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.61
_diffrn_measured_fraction_theta_max 0.61
_diffrn_measurement_device       'MAR 555 flat panel detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41456
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0044
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            360
_diffrn_reflns_theta_full        18.71
_diffrn_reflns_theta_max         18.71
_diffrn_reflns_theta_min         3.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.566
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    9.1474
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.005
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.004
_refine_diff_density_max         1.56
_refine_diff_density_min         -1.86
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.60
_refine_ls_number_parameters     20
_refine_ls_number_reflns         186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                148
_reflns_number_total             186
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic5013878_si_004.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 4340609--4340612.cif.'
_cod_database_code               4340612