Persistence of the stereochemical activity of the Bi^3+^ lone electron pair in Bi~2~Ga~4~O~9~ up to 50GPa and crystal structure of the high-pressure phase
Friedrich, Alexandra; Juarez-Arellano, Erick A.; Haussühl, Eiken; Boehler, Reinhard; Winkler, Björn; Wiehl, Leonore; Morgenroth, Wolfgang; Burianek, Manfred; Mühlberg, Manfred; Acta Crystallographica Section B 66 (2010) 323–337; doi:10.1107/S0108768110010104

data_2104767
_publ_contact_author
;
        Dr. Alexandra Friedrich
        Institut f\"ur Geowissenschaften, Abt. Kristallographie
        Goethe-Univerist\"at Frankfurt
        Altenh\"oferallee 1
        D-60438 Frankfurt am Main
        Germany
;
_publ_section_title
;
 Persistence of the stereochemical activity of the Bi^3+^ lone electron
 pair in Bi~2~Ga~4~O~9~ up to 50GPa and crystal structure of the
 high-pressure phase
;
_journal_coeditor_code           SN5096
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              323
_journal_page_last               337
_journal_paper_doi               10.1107/S0108768110010104
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     Bi2Ga4O9
_chemical_formula_sum            'Bi2 Ga4 O9'
_chemical_formula_weight         840.84
_chemical_name_systematic
;
bismuth gallium oxide
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9264(4)
_cell_length_b                   8.2922(4)
_cell_length_c                   5.8892(3)
_cell_measurement_temperature    293(2)
_cell_volume                     387.08(3)
_computing_cell_refinement       'Crysalis RED, Oxford Diffraction'
_computing_data_collection       'Crysalis CCD, Oxford Diffraction'
_computing_data_reduction        'CrysAlis, Oxford Diffraction'
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  LATEX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-2004 (Burla2004)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'Sapphire3 CCD camera'
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type
'Xcalibur3 four-circle diffractometer, Oxford diffraction'
_diffrn_measurement_method
'504 exposures, 0.75 deg frame rotation, 120 s exposure time'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3515
_diffrn_reflns_theta_full        31.47
_diffrn_reflns_theta_max         31.47
_diffrn_reflns_theta_min         4.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    59.054
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    7.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.063
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.045
_refine_diff_density_max         2.568
_refine_diff_density_min         -1.633
_refine_ls_extinction_coef       0.0090(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         641
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.274
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+2.7710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                609
_reflns_number_total             641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sn5096.cif
_cod_data_source_block           ambient
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pbam
_cod_database_code               2104767
_cod_database_fobs_code          2104767