# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               J.Mater.Chem.
_journal_coden_cambridge         1145
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Chensheng Lin'
'Wen-Dan Cheng '
_publ_contact_author_name        'Wen-Dan Cheng '
_publ_contact_author_email       cwd@fjirsm.ac.cn

data_a
_database_code_depnum_ccdc_archive 'CCDC 893239'
#TrackingRef '- Ba2BiInSe5.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba2 Bi In Se5'
_chemical_formula_weight         993.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Cmc21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   4.328(4)
_cell_length_b                   19.117(16)
_cell_length_c                   13.181(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1090.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1570
_cell_measurement_theta_min      2.1307
_cell_measurement_theta_max      27.4894

_exptl_crystal_description       Prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.1800
_exptl_crystal_size_mid          0.1600
_exptl_crystal_size_min          0.1000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    41.915
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_T_max  0.015
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         762
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4330
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.1189
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.47
_reflns_number_total             1421
_reflns_number_gt                1161
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000196(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.990(9)
_refine_ls_number_reflns         1407
_refine_ls_number_parameters     57
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0506
_refine_ls_goodness_of_fit_ref   0.648
_refine_ls_restrained_S_all      0.648
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.0000 0.28202(4) 0.30850(5) 0.01569(19) Uani 1 2 d S . .
Ba2 Ba -1.0000 0.38718(6) 0.64467(8) 0.0133(3) Uani 1 2 d S . .
Se3 Se -0.5000 0.28372(10) 0.16318(15) 0.0142(5) Uani 1 2 d S . .
Se4 Se -0.5000 0.50353(10) 0.55733(15) 0.0124(4) Uani 1 2 d S . .
In1 In -0.5000 0.44085(7) 0.38726(10) 0.0131(3) Uani 1 2 d S . .
Se8 Se 0.0000 0.45556(10) 0.27720(14) 0.0141(5) Uani 1 2 d S . .
Ba1 Ba -1.0000 0.62839(6) 0.52042(9) 0.0141(3) Uani 1 2 d S . .
Se1 Se 0.0000 0.14128(9) 0.33019(14) 0.0125(4) Uani 1 2 d S . .
Se2 Se -0.5000 0.31235(10) 0.46567(14) 0.0154(5) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi1 0.0206(4) 0.0113(4) 0.0152(4) -0.0001(3) 0.000 0.000
Ba2 0.0145(6) 0.0112(5) 0.0141(7) 0.0015(5) 0.000 0.000
Se3 0.0157(11) 0.0128(10) 0.0141(11) 0.0031(8) 0.000 0.000
Se4 0.0175(9) 0.0071(9) 0.0125(10) -0.0002(8) 0.000 0.000
In1 0.0148(7) 0.0117(8) 0.0129(8) -0.0006(5) 0.000 0.000
Se8 0.0137(11) 0.0158(11) 0.0127(11) 0.0046(8) 0.000 0.000
Ba1 0.0134(6) 0.0131(6) 0.0157(6) 0.0006(5) 0.000 0.000
Se1 0.0163(9) 0.0096(10) 0.0117(11) 0.0001(8) 0.000 0.000
Se2 0.0242(12) 0.0084(10) 0.0136(11) 0.0006(9) 0.000 0.000

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 Se1 2.706(3) . ?
Bi1 Se3 2.890(2) . ?
Bi1 Se3 2.890(2) 1_655 ?
Bi1 Se2 3.051(2) 1_655 ?
Bi1 Se2 3.051(2) . ?
Bi1 Ba1 4.166(3) 2_464 ?
Ba2 Se3 3.276(4) 6_355 ?
Ba2 Se4 3.310(2) . ?
Ba2 Se4 3.310(2) 1_455 ?
Ba2 Se1 3.310(2) 6_455 ?
Ba2 Se1 3.310(2) 6_355 ?
Ba2 Se8 3.477(3) 2_465 ?
Ba2 Se2 3.507(2) 1_455 ?
Ba2 Se2 3.507(2) . ?
Ba2 Ba2 4.328(4) 1_455 ?
Ba2 Ba2 4.328(4) 1_655 ?
Se3 Bi1 2.890(2) 1_455 ?
Se3 Ba2 3.276(4) 6_354 ?
Se3 Ba1 3.324(2) 2_364 ?
Se3 Ba1 3.324(2) 2_464 ?
Se4 In1 2.542(3) . ?
Se4 Ba1 3.258(3) 1_655 ?
Se4 Ba1 3.258(3) . ?
Se4 Ba2 3.310(2) 1_655 ?
In1 Se8 2.620(2) 1_455 ?
In1 Se8 2.620(2) . ?
In1 Se2 2.665(3) . ?
Se8 In1 2.620(2) 1_655 ?
Se8 Ba2 3.477(3) 2_464 ?
Se8 Ba1 3.746(3) 2_464 ?
Ba1 Se4 3.258(3) 1_455 ?
Ba1 Se1 3.321(2) 5_355 ?
Ba1 Se1 3.321(2) 5_455 ?
Ba1 Se3 3.324(2) 2_465 ?
Ba1 Se3 3.324(2) 2_365 ?
Ba1 Se2 3.590(4) 5_455 ?
Ba1 Se8 3.746(3) 2_465 ?
Ba1 Bi1 4.166(3) 2_465 ?
Ba1 Ba1 4.328(4) 1_455 ?
Ba1 Ba1 4.328(4) 1_655 ?
Se1 Ba2 3.310(2) 6_354 ?
Se1 Ba2 3.310(2) 6_454 ?
Se1 Ba1 3.321(2) 5_645 ?
Se1 Ba1 3.321(2) 5_545 ?
Se2 Bi1 3.051(2) 1_455 ?
Se2 Ba2 3.507(2) 1_655 ?
Se2 Ba1 3.590(4) 5_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Bi1 Se3 94.66(5) . . ?
Se1 Bi1 Se3 94.66(5) . 1_655 ?
Se3 Bi1 Se3 96.97(9) . 1_655 ?
Se1 Bi1 Se2 96.73(5) . 1_655 ?
Se3 Bi1 Se2 168.19(6) . 1_655 ?
Se3 Bi1 Se2 85.23(7) 1_655 1_655 ?
Se1 Bi1 Se2 96.73(5) . . ?
Se3 Bi1 Se2 85.23(7) . . ?
Se3 Bi1 Se2 168.19(6) 1_655 . ?
Se2 Bi1 Se2 90.34(8) 1_655 . ?
Se1 Bi1 Ba1 120.35(5) . 2_464 ?
Se3 Bi1 Ba1 52.50(5) . 2_464 ?
Se3 Bi1 Ba1 52.50(5) 1_655 2_464 ?
Se2 Bi1 Ba1 122.73(5) 1_655 2_464 ?
Se2 Bi1 Ba1 122.73(5) . 2_464 ?
Se3 Ba2 Se4 134.11(5) 6_355 . ?
Se3 Ba2 Se4 134.11(5) 6_355 1_455 ?
Se4 Ba2 Se4 81.66(8) . 1_455 ?
Se3 Ba2 Se1 77.35(4) 6_355 6_455 ?
Se4 Ba2 Se1 86.56(6) . 6_455 ?
Se4 Ba2 Se1 142.63(6) 1_455 6_455 ?
Se3 Ba2 Se1 77.35(4) 6_355 6_355 ?
Se4 Ba2 Se1 142.63(6) . 6_355 ?
Se4 Ba2 Se1 86.56(6) 1_455 6_355 ?
Se1 Ba2 Se1 81.64(8) 6_455 6_355 ?
Se3 Ba2 Se8 145.57(7) 6_355 2_465 ?
Se4 Ba2 Se8 66.03(6) . 2_465 ?
Se4 Ba2 Se8 66.03(6) 1_455 2_465 ?
Se1 Ba2 Se8 76.76(5) 6_455 2_465 ?
Se1 Ba2 Se8 76.76(5) 6_355 2_465 ?
Se3 Ba2 Se2 69.10(5) 6_355 1_455 ?
Se4 Ba2 Se2 116.33(7) . 1_455 ?
Se4 Ba2 Se2 68.69(7) 1_455 1_455 ?
Se1 Ba2 Se2 146.45(6) 6_455 1_455 ?
Se1 Ba2 Se2 91.52(7) 6_355 1_455 ?
Se8 Ba2 Se2 133.69(4) 2_465 1_455 ?
Se3 Ba2 Se2 69.10(5) 6_355 . ?
Se4 Ba2 Se2 68.69(7) . . ?
Se4 Ba2 Se2 116.33(7) 1_455 . ?
Se1 Ba2 Se2 91.52(7) 6_455 . ?
Se1 Ba2 Se2 146.45(6) 6_355 . ?
Se8 Ba2 Se2 133.69(4) 2_465 . ?
Se2 Ba2 Se2 76.21(7) 1_455 . ?
Se3 Ba2 Ba2 90.0 6_355 1_455 ?
Se4 Ba2 Ba2 130.83(4) . 1_455 ?
Se4 Ba2 Ba2 49.17(4) 1_455 1_455 ?
Se1 Ba2 Ba2 130.82(4) 6_455 1_455 ?
Se1 Ba2 Ba2 49.18(4) 6_355 1_455 ?
Se8 Ba2 Ba2 90.0 2_465 1_455 ?
Se2 Ba2 Ba2 51.89(4) 1_455 1_455 ?
Se2 Ba2 Ba2 128.11(4) . 1_455 ?
Se3 Ba2 Ba2 90.0 6_355 1_655 ?
Se4 Ba2 Ba2 49.17(4) . 1_655 ?
Se4 Ba2 Ba2 130.83(4) 1_455 1_655 ?
Se1 Ba2 Ba2 49.18(4) 6_455 1_655 ?
Se1 Ba2 Ba2 130.82(4) 6_355 1_655 ?
Se8 Ba2 Ba2 90.0 2_465 1_655 ?
Se2 Ba2 Ba2 128.11(4) 1_455 1_655 ?
Se2 Ba2 Ba2 51.89(4) . 1_655 ?
Ba2 Ba2 Ba2 180.0 1_455 1_655 ?
Bi1 Se3 Bi1 96.97(9) . 1_455 ?
Bi1 Se3 Ba2 92.19(5) . 6_354 ?
Bi1 Se3 Ba2 92.19(5) 1_455 6_354 ?
Bi1 Se3 Ba1 150.27(7) . 2_364 ?
Bi1 Se3 Ba1 83.88(6) 1_455 2_364 ?
Ba2 Se3 Ba1 117.51(6) 6_354 2_364 ?
Bi1 Se3 Ba1 83.88(6) . 2_464 ?
Bi1 Se3 Ba1 150.27(7) 1_455 2_464 ?
Ba2 Se3 Ba1 117.51(6) 6_354 2_464 ?
Ba1 Se3 Ba1 81.25(8) 2_364 2_464 ?
In1 Se4 Ba1 102.34(7) . 1_655 ?
In1 Se4 Ba1 102.34(7) . . ?
Ba1 Se4 Ba1 83.23(8) 1_655 . ?
In1 Se4 Ba2 89.42(7) . . ?
Ba1 Se4 Ba2 168.07(7) 1_655 . ?
Ba1 Se4 Ba2 96.32(7) . . ?
In1 Se4 Ba2 89.42(7) . 1_655 ?
Ba1 Se4 Ba2 96.32(7) 1_655 1_655 ?
Ba1 Se4 Ba2 168.07(7) . 1_655 ?
Ba2 Se4 Ba2 81.66(8) . 1_655 ?
Se4 In1 Se8 115.96(6) . 1_455 ?
Se4 In1 Se8 115.96(6) . . ?
Se8 In1 Se8 111.35(10) 1_455 . ?
Se4 In1 Se2 95.31(9) . . ?
Se8 In1 Se2 108.27(6) 1_455 . ?
Se8 In1 Se2 108.27(6) . . ?
In1 Se8 In1 111.35(10) 1_655 . ?
In1 Se8 Ba2 111.77(6) 1_655 2_464 ?
In1 Se8 Ba2 111.77(6) . 2_464 ?
In1 Se8 Ba1 117.02(6) 1_655 2_464 ?
In1 Se8 Ba1 117.02(6) . 2_464 ?
Ba2 Se8 Ba1 85.21(7) 2_464 2_464 ?
Se4 Ba1 Se4 83.23(8) 1_455 . ?
Se4 Ba1 Se1 74.59(6) 1_455 5_355 ?
Se4 Ba1 Se1 126.85(6) . 5_355 ?
Se4 Ba1 Se1 126.85(6) 1_455 5_455 ?
Se4 Ba1 Se1 74.59(6) . 5_455 ?
Se1 Ba1 Se1 81.32(8) 5_355 5_455 ?
Se4 Ba1 Se3 135.91(7) 1_455 2_465 ?
Se4 Ba1 Se3 81.57(7) . 2_465 ?
Se1 Ba1 Se3 144.50(6) 5_355 2_465 ?
Se1 Ba1 Se3 88.03(7) 5_455 2_465 ?
Se4 Ba1 Se3 81.57(7) 1_455 2_365 ?
Se4 Ba1 Se3 135.91(7) . 2_365 ?
Se1 Ba1 Se3 88.03(7) 5_355 2_365 ?
Se1 Ba1 Se3 144.50(6) 5_455 2_365 ?
Se3 Ba1 Se3 81.25(8) 2_465 2_365 ?
Se4 Ba1 Se2 138.38(4) 1_455 5_455 ?
Se4 Ba1 Se2 138.38(4) . 5_455 ?
Se1 Ba1 Se2 77.03(4) 5_355 5_455 ?
Se1 Ba1 Se2 77.03(4) 5_455 5_455 ?
Se3 Ba1 Se2 67.58(5) 2_465 5_455 ?
Se3 Ba1 Se2 67.58(5) 2_365 5_455 ?
Se4 Ba1 Se8 63.34(5) 1_455 2_465 ?
Se4 Ba1 Se8 63.34(5) . 2_465 ?
Se1 Ba1 Se8 135.56(4) 5_355 2_465 ?
Se1 Ba1 Se8 135.56(4) 5_455 2_465 ?
Se3 Ba1 Se8 72.85(7) 2_465 2_465 ?
Se3 Ba1 Se8 72.85(6) 2_365 2_465 ?
Se2 Ba1 Se8 126.97(6) 5_455 2_465 ?
Se4 Ba1 Bi1 99.50(5) 1_455 2_465 ?
Se4 Ba1 Bi1 99.50(5) . 2_465 ?
Se1 Ba1 Bi1 131.12(5) 5_355 2_465 ?
Se1 Ba1 Bi1 131.12(5) 5_455 2_465 ?
Se3 Ba1 Bi1 43.62(4) 2_465 2_465 ?
Se3 Ba1 Bi1 43.62(4) 2_365 2_465 ?
Se2 Ba1 Bi1 77.32(5) 5_455 2_465 ?
Se8 Ba1 Bi1 49.65(6) 2_465 2_465 ?
Se4 Ba1 Ba1 48.38(4) 1_455 1_455 ?
Se4 Ba1 Ba1 131.62(4) . 1_455 ?
Se1 Ba1 Ba1 49.34(4) 5_355 1_455 ?
Se1 Ba1 Ba1 130.66(4) 5_455 1_455 ?
Se3 Ba1 Ba1 130.62(4) 2_465 1_455 ?
Se3 Ba1 Ba1 49.38(4) 2_365 1_455 ?
Se2 Ba1 Ba1 90.0 5_455 1_455 ?
Se8 Ba1 Ba1 90.0 2_465 1_455 ?
Bi1 Ba1 Ba1 90.0 2_465 1_455 ?
Se4 Ba1 Ba1 131.62(4) 1_455 1_655 ?
Se4 Ba1 Ba1 48.38(4) . 1_655 ?
Se1 Ba1 Ba1 130.66(4) 5_355 1_655 ?
Se1 Ba1 Ba1 49.34(4) 5_455 1_655 ?
Se3 Ba1 Ba1 49.38(4) 2_465 1_655 ?
Se3 Ba1 Ba1 130.62(4) 2_365 1_655 ?
Se2 Ba1 Ba1 90.0 5_455 1_655 ?
Se8 Ba1 Ba1 90.0 2_465 1_655 ?
Bi1 Ba1 Ba1 90.0 2_465 1_655 ?
Ba1 Ba1 Ba1 180.0 1_455 1_655 ?
Bi1 Se1 Ba2 94.90(5) . 6_354 ?
Bi1 Se1 Ba2 94.90(5) . 6_454 ?
Ba2 Se1 Ba2 81.64(8) 6_354 6_454 ?
Bi1 Se1 Ba1 98.83(5) . 5_645 ?
Ba2 Se1 Ba1 166.27(6) 6_354 5_645 ?
Ba2 Se1 Ba1 96.87(7) 6_454 5_645 ?
Bi1 Se1 Ba1 98.83(5) . 5_545 ?
Ba2 Se1 Ba1 96.87(7) 6_354 5_545 ?
Ba2 Se1 Ba1 166.27(6) 6_454 5_545 ?
Ba1 Se1 Ba1 81.32(8) 5_645 5_545 ?
In1 Se2 Bi1 84.95(6) . 1_455 ?
In1 Se2 Bi1 84.95(6) . . ?
Bi1 Se2 Bi1 90.34(8) 1_455 . ?
In1 Se2 Ba2 83.39(7) . 1_655 ?
Bi1 Se2 Ba2 166.41(7) 1_455 1_655 ?
Bi1 Se2 Ba2 95.55(6) . 1_655 ?
In1 Se2 Ba2 83.39(7) . . ?
Bi1 Se2 Ba2 95.55(6) 1_455 . ?
Bi1 Se2 Ba2 166.41(7) . . ?
Ba2 Se2 Ba2 76.21(7) 1_655 . ?
In1 Se2 Ba1 168.78(8) . 5_545 ?
Bi1 Se2 Ba1 87.15(5) 1_455 5_545 ?
Bi1 Se2 Ba1 87.15(5) . 5_545 ?
Ba2 Se2 Ba1 105.33(6) 1_655 5_545 ?
Ba2 Se2 Ba1 105.33(6) . 5_545 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.409
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.314