#?? [heteng@dicp.ac.cn]
data_NABH4_N2H4_5_publ

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2012-04-11T12:56

_pd_phase_name                         NaBH4_N2H4
_cell_length_a                         7.6307(5)
_cell_length_b                         6.6135(5)
_cell_length_c                         9.1099(6)
_cell_angle_alpha                      90.0
_cell_angle_beta                       107.399(9)
_cell_angle_gamma                      90.0
_cell_volume                           438.70(5)
_cell_measurement_temperature          298
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "P 1 21/c 1"

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

loop_ _atom_type_symbol
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  Na    0.000    0.000
 4.76260 3.28500 3.17360 8.84220 1.26740 0.31360 1.11280 129.424 0.67600 
  International_Tables_Vol_C
  N    0.000    0.000
 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630 0.58260 -11.529 
  International_Tables_Vol_C
  H    0.000    0.000
 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081 57.7997 0.00304 
  International_Tables_Vol_C
  B    0.000    0.000
 2.05450 23.2185 1.33260 1.02100 1.09790 60.3498 0.70680 0.14030 -0.1932 
  International_Tables_Vol_C

_diffrn_radiation_probe                x-ray
_diffrn_radiation_type                'Cu K\a'
_diffrn_measurement_device_type        Bruker_D8
_diffrn_radiation_wavelength_wt        1.00
_diffrn_radiation_wavelength           1.5406
_diffrn_ambient_temperature            298
_pd_proc_ls_prof_R_factor              0.0423
_pd_proc_ls_prof_wR_factor             0.0554
_pd_proc_ls_prof_wR_expected           0.0411
_refine_ls_R_Fsqd_factor               0.12510
_exptl_absorpt_correction_T_min        1.00000
_exptl_absorpt_correction_T_max        1.00000
_gsas_exptl_extinct_corr_T_min         1.00000
_gsas_exptl_extinct_corr_T_max         1.00000
_pd_proc_ls_peak_cutoff                0.01000
_pd_proc_info_datetime                 2012-04-11T12:56:48
_pd_calc_method                        "Rietveld Refinement"
_pd_meas_2theta_range_min              5.0
_pd_meas_2theta_range_max              79.984
_pd_meas_2theta_range_inc              0.013
_pd_proc_2theta_range_min              5.08808
_pd_proc_2theta_range_max              80.07207
_pd_proc_2theta_range_inc              0.013
_pd_meas_number_of_points              5769
_pd_proc_number_of_points              5769
_refine_ls_shift/su_max                0.08
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           21
_refine_ls_goodness_of_fit_all         1.35
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
_reflns_number_total                   559
_reflns_limit_h_min                    0
_reflns_limit_h_max                    6
_reflns_limit_k_min                    0
_reflns_limit_k_max                    5
_reflns_limit_l_min                    -7
_reflns_limit_l_max                    7
_reflns_d_resolution_high              1.198
_reflns_d_resolution_low               7.282

loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Na Na1     0.60018(27)  0.2563(5)    0.6392(7)    1.0        Uiso   0.03471       4
N  N3      0.84681(33)  0.1885(16)   1.8927(11)   1.0        Uiso   0.04895       4
N  N4      0.83338(33)  0.3153(16)   1.0166(11)   1.0        Uiso   0.04895       4
H  H5      0.95622(33)  0.3200(16)   1.1031(11)   1.0        Uiso   0.04895       4
H  H6      0.80689(33)  0.4594(16)   0.9739(11)   1.0        Uiso   0.04895       4
H  H7      0.97893(33)  0.1888(16)   1.8853(11)   1.0        Uiso   0.04895       4
H  H8      0.81883(33)  0.0430(16)   1.9176(11)   1.0        Uiso   0.04895       4
B  B2      0.3224(7)    0.2935(12)   1.3110(13)   1.0        Uiso   0.01086       4
H  H9      0.4657(7)    0.1948(12)   1.3402(13)   1.0        Uiso   0.01086       4
H  H10     0.3505(7)    0.4473(12)   1.3903(13)   1.0        Uiso   0.01086       4
H  H11     0.2013(7)    0.1909(12)   1.3380(13)   1.0        Uiso   0.01086       4
H  H12     0.2754(7)    0.3413(12)   1.1739(13)   1.0        Uiso   0.01086       4

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Na  4.0        
                   N   8.0        
                   H  32.0        
                   B   4.0        
 
_chemical_formula_sum                  "B H8 N2 Na"
_chemical_formula_weight               69.88
_cell_formula_units_Z                  4

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
  Na1       Na1               4.104(9)  .     -1_666  N
  Na1       N3                2.545(8)  .      1_554  N
  Na1       N4                2.414(7)  .     -2_554  N
  Na1       H5                2.877(5)  .     -2_554  N
  Na1       H6                2.866(8)  .     -2_554  N
  Na1       H8                2.946(9)  .      1_554  N
  Na1       B2               3.115(12)  .      1_554  N
  Na1       B2                3.043(9)  .     -1_667  N
  Na1       B2               3.005(13)  .     -2_554  N
  Na1       H9               2.639(15)  .      1_554  N
  Na1       H9                3.041(9)  .     -1_657  N
  Na1       H9               2.374(15)  .     -2_554  N
  Na1       H10              2.790(10)  .      1_554  N
  Na1       H10               2.029(9)  .     -1_667  N
  Na1       H12               2.670(9)  .     -2_554  N
  N3        Na1               2.545(8)  .      1_556  N
  N3        N4              1.43411(7)  .      1_556  N
  N3        H5             2.04242(16)  .      1_556  N
  N3        H6             1.99605(12)  .      1_556  N
  N3        H7              1.03027(7)  .      1_555  N
  N3        H8              1.02614(6)  .      1_555  N
  N4        Na1               2.414(7)  .     -2_555  N
  N4        N3              1.43411(7)  .      1_554  N
  N4        H5             1.02921(12)  .      1_555  N
  N4        H6              1.02624(6)  .      1_555  N
  N4        H7             2.03905(13)  .      1_554  N
  N4        H8             2.00243(12)  .      1_554  N
  H5        Na1               2.877(5)  .     -2_555  N
  H5        N3             2.04242(16)  .      1_554  N
  H5        N4             1.02921(12)  .      1_555  N
  H5        H6             1.65304(14)  .      1_555  N
  H6        Na1               2.866(8)  .     -2_555  N
  H6        N3             1.99605(12)  .      1_554  N
  H6        N4              1.02624(6)  .      1_555  N
  H6        H5             1.65304(14)  .      1_555  N
  H6        H12              1.854(12)  .     -1_667  N
  H7        N3              1.03027(7)  .      1_555  N
  H7        N4             2.03905(13)  .      1_556  N
  H7        H8              1.65072(9)  .      1_555  N
  H8        Na1               2.946(9)  .      1_556  N
  H8        N3              1.02614(6)  .      1_555  N
  H8        N4             2.00243(12)  .      1_556  N
  H8        H7              1.65072(9)  .      1_555  N
  B2        Na1              3.115(12)  .      1_556  N
  B2        Na1               3.043(9)  .     -1_667  N
  B2        Na1              3.005(13)  .     -2_555  N
  B2        H9              1.23194(8)  .      1_555  N
  B2        H10             1.22874(7)  .      1_555  N
  B2        H11             1.22939(7)  .      1_555  N
  B2        H12             1.23252(9)  .      1_555  N
  H9        Na1              2.639(15)  .      1_556  N
  H9        Na1               3.041(9)  .     -1_657  N
  H9        Na1              2.374(15)  .     -2_555  N
  H9        B2              1.23194(8)  .      1_555  N
  H10       Na1              2.790(10)  .      1_556  N
  H10       Na1               2.029(9)  .     -1_667  N
  H10       B2              1.22874(7)  .      1_555  N
  H11       B2              1.22939(7)  .      1_555  N
  H12       Na1               2.670(9)  .     -2_555  N
  H12       H6               1.854(12)  .     -1_667  N
  H12       B2              1.23252(9)  .      1_555  N

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_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  N3        Na1       N4               86.44(10)      1_554  .     -2_565  N
  N3        Na1       H9              149.68(32)      1_554  .      1_554  N
  N3        Na1       H9               72.36(32)      1_554  .     -2_565  N
  N3        Na1       H10             100.03(30)      1_554  .     -1_667  N
  N3        Na1       H12               108.1(4)      1_554  .     -2_565  N
  N4        Na1       H9               66.75(27)     -2_565  .      1_554  N
  N4        Na1       H9              158.79(35)     -2_565  .     -2_565  N
  N4        Na1       H10                86.4(4)     -2_565  .     -1_667  N
  N4        Na1       H12             147.80(35)     -2_565  .     -2_565  N
  H9        Na1       H9              133.84(23)      1_554  .     -2_565  N
  H9        Na1       H10              92.43(34)      1_554  .     -1_667  N
  H9        Na1       H12              89.81(21)      1_554  .     -2_565  N
  H9        Na1       H10                96.4(5)     -2_565  .     -1_667  N
  H9        Na1       H12              46.43(21)     -2_565  .     -2_565  N
  H10       Na1       H12             117.70(32)     -1_667  .     -2_565  N
  Na1       N3        N4              113.81(25)      1_556  .      1_556  N
  Na1       N3        H7              114.39(17)      1_556  .      1_555  N
  Na1       N3        H8              102.70(23)      1_556  .      1_555  N
  N4        N3        H7              110.597(7)      1_556  .      1_555  N
  N4        N3        H8              107.808(4)      1_556  .      1_555  N
  H7        N3        H8            106.7808(22)      1_555  .      1_555  N
  Na1       N4        N3              119.04(28)     -2_566  .      1_554  N
  Na1       N4        H5              106.25(20)     -2_566  .      1_555  N
  Na1       N4        H6              105.58(23)     -2_566  .      1_555  N
  N3        N4        H5              110.950(5)      1_554  .      1_555  N
  N3        N4        H6              107.281(4)      1_554  .      1_555  N
  H5        N4        H6            107.0706(30)      1_555  .      1_555  N
  H9        B2        H10             108.903(7)      1_555  .      1_555  N
  H9        B2        H11             109.624(5)      1_555  .      1_555  N
  H9        B2        H12             109.005(7)      1_555  .      1_555  N
  H10       B2        H11             110.359(5)      1_555  .      1_555  N
  H10       B2        H12             109.294(4)      1_555  .      1_555  N
  H11       B2        H12             109.632(7)      1_555  .      1_555  N
  Na1       H9        Na1             130.59(26)      1_556  .     -2_555  N
  Na1       H9        B2              100.82(16)      1_556  .      1_555  N
  Na1       H9        B2              108.74(17)     -2_566  .      1_555  N
  Na1       H10       B2              136.73(33)     -1_667  .      1_555  N
  Na1       H12       B2               93.37(30)     -2_566  .      1_555  N




