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_4340610
_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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.96(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   5.4604(2)
_cell_length_c                   9.824(4)
_cell_measurement_reflns_used    479
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.02
_cell_measurement_theta_min      2.53
_cell_volume                     482.0(2)
_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 0.44
_diffrn_measured_fraction_theta_max 0.44
_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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0077
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
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_diffrn_reflns_theta_full        19.02
_diffrn_reflns_theta_max         19.02
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.319
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.593
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.005
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.004
_refine_diff_density_max         1.70
_refine_diff_density_min         -1.80
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.0003
_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          0.0786
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                420
_reflns_number_total             479
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic5013878_si_003.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 4340609--4340612.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4340610