#?? [heteng@dicp.ac.cn]
data_2LIB1N_publ

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2011-07-05T14:02

_pd_phase_name                         2LiB1N
_cell_length_a                         7.6930(7)
_cell_length_b                         11.9132(12)
_cell_length_c                         6.8954(11)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           631.95(13)
_cell_measurement_temperature          298
_symmetry_cell_setting                 orthorhombic
_symmetry_space_group_name_H-M         "P 21 21 21"

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

loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _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
  B          8.0    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
  H         48.0    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
  N          8.0    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
  Li         8.0    0.000    0.000
 1.12820 3.95460 0.75080 1.05240 0.61750 85.3905 0.46530 168.261 0.03770 
  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              0.0383
_pd_proc_ls_prof_wR_factor             0.0509
_pd_proc_ls_prof_wR_expected           0.0298
_refine_ls_R_Fsqd_factor               0.10008
_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                 2011-07-05T14:02:27
_pd_calc_method                        "Rietveld Refinement"
_pd_meas_2theta_range_min              10.018
_pd_meas_2theta_range_max              79.932
_pd_meas_2theta_range_inc              0.026
_pd_proc_2theta_range_min              10.17825
_pd_proc_2theta_range_max              80.09225
_pd_proc_2theta_range_inc              0.026
_pd_meas_number_of_points              2690
_pd_proc_number_of_points              2690
_refine_ls_shift/su_max                0.02
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           31
_refine_ls_goodness_of_fit_all         1.71
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
_reflns_number_total                   494
_reflns_limit_h_min                    0
_reflns_limit_h_max                    6
_reflns_limit_k_min                    0
_reflns_limit_k_max                    10
_reflns_limit_l_min                    0
_reflns_limit_l_max                    5
_reflns_d_resolution_high              1.201
_reflns_d_resolution_low               6.463

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
B B1      0.3098(11)   0.7715(10)   0.5265(22)   1.0        Uiso   0.01955       4
H H1      0.3098(11)   0.7080(10)   0.6662(22)   1.0        Uiso   0.01955       4
H H2      0.2990(11)   0.7166(10)   0.3767(22)   1.0        Uiso   0.01955       4
H H3      0.1855(11)   0.8354(10)   0.5379(22)   1.0        Uiso   0.01955       4
H H4      0.4449(11)   0.8259(10)   0.5251(22)   1.0        Uiso   0.01955       4
B B2      0.4656(9)    0.3945(10)   0.5194(24)   1.0        Uiso   0.01955       4
H H5      0.3770(9)    0.3913(10)   0.6670(24)   1.0        Uiso   0.01955       4
H H6      0.3711(9)    0.4075(10)   0.3782(24)   1.0        Uiso   0.01955       4
H H7      0.5682(9)    0.4728(10)   0.5300(24)   1.0        Uiso   0.01955       4
H H8      0.5460(9)    0.3062(10)   0.5026(24)   1.0        Uiso   0.01955       4
N N1      0.4954(8)    0.0957(8)    0.5963(12)   1.0        Uiso   0.02995       4
N N2      0.4298(6)    0.0954(8)    0.3977(12)   1.0        Uiso   0.02995       4
H H11     0.6290(7)    0.1011(13)   0.5906(16)   1.0        Uiso   0.02995       4
H H12     0.4658(20)   0.0193(13)   0.6580(23)   1.0        Uiso   0.02995       4
H H13     0.2963(6)    0.0900(13)   0.4034(18)   1.0        Uiso   0.02995       4
H H14     0.4859(16)   0.0289(14)   0.3256(21)   1.0        Uiso   0.02995       4
Li Li1     0.3944(27)   0.2280(24)   0.7715(31)   1.0        Uiso   0.03909       4
Li Li2     0.4774(32)   0.2475(20)   0.2434(35)   1.0        Uiso   0.03909       4
 
_chemical_formula_sum                  "B H6 Li N"
_chemical_formula_weight               37.81
_cell_formula_units_Z                  8

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
  B1        H1             1.225  .      1_555  N
  B1        H2             1.225  .      1_555  N
  B1        H3              1.225  .      1_555  N
  B1        H4              1.225  .      1_555  N
  B1        Li1              2.718(19)  .      3_656  N
  B1        Li1              2.358(22)  .      4_564  N
  B1        Li2              2.495(26)  .      3_655  N
  B1        Li2              2.678(21)  .      4_565  N
  H1        B1             1.225  .      1_555  N
  H1        Li1              2.328(18)  .      3_656  N
  H1        Li2              2.333(21)  .      4_565  N
  H2        B1             1.225  .      1_555  N
  H2        Li1              1.782(14)  .      4_564  N
  H2        Li2              1.944(26)  .      3_655  N
  H3        B1              1.225  .      1_555  N
  H3        Li1              2.079(32)  .      4_564  N
  H3        Li2              2.135(26)  .      4_565  N
  H4        B1              1.225  .      1_555  N
  H4        Li1              2.204(17)  .      3_656  N
  H4        Li2              2.158(20)  .      3_655  N
  B2        H5             1.225  .      1_555  N
  B2        H6             1.225  .      1_555  N
  B2        H7              1.225  .      1_555  N
  B2        H8             1.225  .      1_555  N
  B2        Li1                2.69(4)  .      1_555  N
  B2        Li2              2.587(35)  .      1_555  N
  H5        B2             1.225  .      1_555  N
  H5        Li1                2.08(4)  .      1_555  N
  H6        B2             1.225  .      1_555  N
  H6        H11              1.878(10)  .      2_456  N
  H6        Li2              2.273(34)  .      1_555  N
  H7        B2              1.225  .      1_555  N
  H8        B2             1.225  .      1_555  N
  H8        Li1              2.380(34)  .      1_555  N
  H8        Li2              1.990(31)  .      1_555  N
  N1        N2             1.460(11)  .      1_555  N
  N1        H11             1.03  .      1_555  N
  N1        H12             1.03  .      1_555  N
  N1        Li1            2.133  .      1_555  N
  N2        N1             1.460(11)  .      1_555  N
  N2        H13             1.03  .      1_555  N
  N2        H14             1.03  .      1_555  N
  N2        Li2            2.133  .      1_555  N
  H11       H6               1.878(10)  .      2_556  N
  H11       N1              1.03  .      1_555  N
  H11       H12            1.655(19)  .      1_555  N
  H11       Li1            2.67(3)  .      1_555  N
  H12       N1              1.03  .      1_555  N
  H12       H11            1.655(19)  .      1_555  N
  H12       Li1            2.67(3)  .      1_555  N
  H13       N2              1.03  .      1_555  N
  H13       H14            1.715(16)  .      1_555  N
  H13       Li2            2.59(3)  .      1_555  N
  H14       N2              1.03  .      1_555  N
  H14       H13            1.715(16)  .      1_555  N
  H14       Li2            2.67(3)  .      1_555  N
  Li1       B1               2.718(19)  .      3_646  N
  Li1       B1               2.358(22)  .      4_565  N
  Li1       H1               2.328(18)  .      3_646  N
  Li1       H2               1.782(14)  .      4_565  N
  Li1       H3               2.079(32)  .      4_565  N
  Li1       H4               2.204(17)  .      3_646  N
  Li1       B2                 2.69(4)  .      1_555  N
  Li1       H5                 2.08(4)  .      1_555  N
  Li1       H8               2.380(34)  .      1_555  N
  Li1       N1             2.133  .      1_555  N
  Li1       H11            2.67(3)  .      1_555  N
  Li1       H12            2.67(3)  .      1_555  N
  Li1       Li2              3.324(10)  .      1_556  N
  Li1       Li2              3.223(25)  .      2_456  N
  Li2       B1               2.495(26)  .      3_645  N
  Li2       B1               2.678(21)  .      4_564  N
  Li2       H1               2.333(21)  .      4_564  N
  Li2       H2               1.944(26)  .      3_645  N
  Li2       H3               2.135(26)  .      4_564  N
  Li2       H4               2.158(20)  .      3_645  N
  Li2       B2               2.587(35)  .      1_555  N
  Li2       H6               2.273(34)  .      1_555  N
  Li2       H8               1.990(31)  .      1_555  N
  Li2       N2             2.133  .      1_555  N
  Li2       H13            2.59(3)  .      1_555  N
  Li2       H14            2.67(3)  .      1_555  N
  Li2       Li1              3.324(10)  .      1_554  N
  Li2       Li1              3.223(25)  .      2_556  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
  H1        B1        H2             109.5      1_555  .      1_555  N
  H1        B1        H3              109.5      1_555  .      1_555  N
  H1        B1        H4              109.5      1_555  .      1_555  N
  H1        B1        Li1               126.0(6)      1_555  .      4_564  N
  H1        B1        Li2               121.1(8)      1_555  .      3_655  N
  H2        B1        H3            109.5      1_555  .      1_555  N
  H2        B1        H4            109.5      1_555  .      1_555  N
  H2        B1        Li1                47.8(8)      1_555  .      4_564  N
  H2        B1        Li2                49.8(4)      1_555  .      3_655  N
  H3        B1        H4              109.5      1_555  .      1_555  N
  H3        B1        Li1                61.7(8)      1_555  .      4_564  N
  H3        B1        Li2               129.1(8)      1_555  .      3_655  N
  H4        B1        Li1               123.9(5)      1_555  .      4_564  N
  H4        B1        Li2                59.9(4)      1_555  .      3_655  N
  Li1       B1        Li2                83.2(7)      4_564  .      3_655  N
  B1        H1        Li1                94.7(4)      1_555  .      3_656  N
  B1        H1        Li2                92.3(8)      1_555  .      4_565  N
  Li1       H1        Li2              149.4(10)      3_656  .      4_565  N
  B1        H2        Li1              101.7(12)      1_555  .      4_564  N
  B1        H2        Li2               101.4(4)      1_555  .      3_655  N
  Li1       H2        Li2              119.7(13)      4_564  .      3_655  N
  B1        H3        Li1                87.0(6)      1_555  .      4_564  N
  B1        H3        Li2               102.3(7)      1_555  .      4_565  N
  Li1       H3        Li2               104.2(8)      4_564  .      4_565  N
  B1        H4        Li1               101.0(5)      1_555  .      3_656  N
  B1        H4        Li2                90.7(6)      1_555  .      3_655  N
  Li1       H4        Li2                99.3(7)      3_656  .      3_655  N
  H5        B2        H6             109.5      1_555  .      1_555  N
  H5        B2        H7              109.5      1_555  .      1_555  N
  H5        B2        H8            109.5      1_555  .      1_555  N
  H6        B2        H7              109.5      1_555  .      1_555  N
  H6        B2        H8              109.5      1_555  .      1_555  N
  H7        B2        H8              109.5      1_555  .      1_555  N
  B2        H5        Li1               106.3(6)      1_555  .      1_555  N
  B2        H6        Li2                90.3(6)      1_555  .      1_555  N
  B2        H8        Li2               104.6(8)      1_555  .      1_555  N
  N2        N1        H11             108      1_555  .      1_555  N
  N2        N1        H12             108      1_555  .      1_555  N
  N2        N1        Li1             114      1_555  .      1_555  N
  H11       N1        H12           106.9(14)      1_555  .      1_555  N
  H11       N1        Li1           109.9(12)      1_555  .      1_555  N
  H12       N1        Li1             109.7(11)      1_555  .      1_555  N
  N1        N2        H13             108      1_555  .      1_555  N
  N1        N2        H14             108      1_555  .      1_555  N
  N1        N2        Li2             114      1_555  .      1_555  N
  H13       N2        H14           112.9(13)      1_555  .      1_555  N
  H13       N2        Li2            104.0(12)      1_555  .      1_555  N
  H14       N2        Li2             110.1(12)      1_555  .      1_555  N
  B1        Li1       H1               120.9(12)      4_565  .      3_646  N
  B1        Li1       H2                 30.6(4)      4_565  .      4_565  N
  B1        Li1       H3               31.26(33)      4_565  .      4_565  N
  B1        Li1       H4                 84.1(5)      4_565  .      3_646  N
  B1        Li1       H5                102.3(7)      4_565  .      1_555  N
  B1        Li1       N1               131.8(15)      4_565  .      1_555  N
  H1        Li1       H2                141.2(7)      3_646  .      4_565  N
  H1        Li1       H3                95.1(11)      3_646  .      4_565  N
  H1        Li1       H4                 52.3(4)      3_646  .      3_646  N
  H1        Li1       H5               102.9(12)      3_646  .      1_555  N
  H1        Li1       N1                 70.9(6)      3_646  .      1_555  N
  H2        Li1       H3                 61.8(8)      4_565  .      4_565  N
  H2        Li1       H4                 90.8(4)      4_565  .      3_646  N
  H2        Li1       H5                 75.0(9)      4_565  .      1_555  N
  H2        Li1       N1               143.9(13)      4_565  .      1_555  N
  H3        Li1       H4                 78.2(8)      4_565  .      3_646  N
  H3        Li1       H5                128.9(6)      4_565  .      1_555  N
  H3        Li1       N1               109.8(15)      4_565  .      1_555  N
  H4        Li1       H5                76.2(10)      3_646  .      1_555  N
  H4        Li1       N1                123.2(8)      3_646  .      1_555  N
  H5        Li1       N1               121.2(12)      1_555  .      1_555  N
  B1        Li2       H1                115.2(6)      3_645  .      4_564  N
  B1        Li2       H2               28.77(35)      3_645  .      3_645  N
  B1        Li2       H3                86.7(10)      3_645  .      4_564  N
  B1        Li2       H4               29.40(34)      3_645  .      3_645  N
  B1        Li2       H6                116.4(7)      3_645  .      1_555  N
  B1        Li2       H8               117.1(10)      3_645  .      1_555  N
  B1        Li2       N2               125.6(14)      3_645  .      1_555  N
  H1        Li2       H2               141.6(11)      4_564  .      3_645  N
  H1        Li2       H3                 53.0(5)      4_564  .      4_564  N
  H1        Li2       H4                 88.2(5)      4_564  .      3_645  N
  H1        Li2       H6                 64.0(9)      4_564  .      1_555  N
  H1        Li2       H8               112.1(15)      4_564  .      1_555  N
  H1        Li2       N2                 98.3(8)      4_564  .      1_555  N
  H2        Li2       H3                98.6(14)      3_645  .      4_564  N
  H2        Li2       H4                 58.1(7)      3_645  .      3_645  N
  H2        Li2       H6               130.7(11)      3_645  .      1_555  N
  H2        Li2       H8               102.4(11)      3_645  .      1_555  N
  H2        Li2       N2               101.7(11)      3_645  .      1_555  N
  H3        Li2       H4                 78.1(9)      4_564  .      3_645  N
  H3        Li2       H6               116.7(10)      4_564  .      1_555  N
  H3        Li2       H8               156.1(12)      4_564  .      1_555  N
  H3        Li2       N2                 80.6(8)      4_564  .      1_555  N
  H4        Li2       H6                 95.0(8)      3_645  .      1_555  N
  H4        Li2       H8               123.0(11)      3_645  .      1_555  N
  H4        Li2       N2               147.5(17)      3_645  .      1_555  N
  H6        Li2       H8                 55.5(9)      1_555  .      1_555  N
  H6        Li2       N2               116.5(12)      1_555  .      1_555  N
  H8        Li2       N2                 83.8(11)      1_555  .      1_555  N




