data_LI2BLMBH4_50K_publ

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2019-03-08T14:00

_pd_phase_name                         Li2-BIM-BH4_50K
_cell_length_a                         18.7340(16)
_cell_length_b                         8.0057(6)
_cell_length_c                         5.9419(4)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.307(8)
_cell_angle_gamma                      90.0
_cell_volume                           891.15(12)
_cell_measurement_temperature         50
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "C 2/m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -x,+y,-z 
      -1 -x,-y,-z 
      -2 +x,-y,+z 
     101 +x+1/2,+y+1/2,+z 
     102 -x+1/2,+y+1/2,-z 
    -101 -x+1/2,-y+1/2,-z 
    -102 +x+1/2,-y+1/2,+z 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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

N N1      0.46456(14)  0.1439(5)    0.2507(10)   1.0        Uiso   0.0164(10)    8
C C2      0.39349(14)  0.0888(7)    0.2500(10)   1.0        Uiso   0.0181(6)     8
C C3      0.50242(14)  0.0          0.2514(10)   1.0        Uiso   0.0181(6)     4
C C4      0.32935(14)  0.1791(7)    0.2501(10)   1.0        Uiso   0.0181(6)     8
C C5      0.26601(14)  0.0881(9)    0.2502(10)   1.0        Uiso   0.0181(6)     8
H H6      0.32873(14)  0.3154(17)   0.2504(10)   1.0        Uiso   0.0380(19)    8
H H7      0.21521(14)  0.1544(18)   0.2506(10)   1.0        Uiso   0.0380(19)    8
H H8      0.56077(14)  0.0          0.2517(10)   1.0        Uiso   0.0380(19)    4
Li Li9     0.5          0.323(6)     0.5          1.0        Uiso   0.016(5)      4
Li Li10    0.5          0.294(6)     0.0          1.0        Uiso   0.016(5)      4
B B11     0.5645(4)    0.5          0.2490(21)   1.0        Uiso   0.0167(22)    4
H H12     0.4984(4)    0.5          0.238(5)     1.0        Uiso   0.083(9)      4
H H13     0.5879(14)   0.5          0.0560(23)   1.0        Uiso   0.066(9)      4
H H14     0.5858(7)    0.3749150(0  0.3458(22)   1.0        Uiso   0.074(7)      8

_chemical_formula_sum                  "C7 H9 B Li2 N2"
_chemical_formula_weight               145.85
_cell_formula_units_Z                  4

# MOLECULAR GEOMETRY

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
  
  N1        C3                1.353(4)  .      1_555  N
  N1        C2              1.4027(25)  .      1_555  N
  N1        Li9              2.166(34)  .      1_555  N
  N1        Li10             2.029(31)  .      1_555  N
  C2        C2               1.422(12)  .     -2_555  N
  C2        C4                1.402(4)  .      1_555  N
  C3        H8              1.09320(9)  .      1_555  N
  C4        C5                1.392(5)  .      1_555  N
  C4        H6               1.091(14)  .      1_555  N
  C5        C5               1.410(14)  .     -2_555  N
  C5        H7                1.090(7)  .      1_555  N
  Li9       B11              2.387(31)  .      1_555  N
  Li9       B11              2.387(31)  .      2_656  N
  Li9       H12                2.10(4)  .      1_555  N
  Li9       H12                2.10(4)  .      2_656  N
  Li9       H14              1.899(19)  .      1_555  N
  Li9       H14              1.899(19)  .      2_656  N
  Li10      B11              2.519(35)  .      1_555  N
  Li10      B11              2.519(35)  .      2_655  N
  Li10      H12                2.17(4)  .      1_555  N
  Li10      H12                2.17(4)  .      2_655  N
  Li10      H13                2.35(4)  .      1_555  N
  Li10      H13                2.35(4)  .      2_655  N
  Li10      H14              2.681(17)  .      1_555  N
  Li10      H14              2.681(17)  .      2_655  N
  B11       H12            1.23930(11)  .      1_555  N
  B11       H13             1.23001(9)  .      1_555  N
  B11       H14             1.22082(7)  .      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
  H8        C3        N1              121.61(10)      1_555  .      1_555  N
  H8        C3        N1              121.61(10)      1_555  .     -2_555  N
  N1        C3        N1              116.77(19)      1_555  .     -2_555  N
  C3        N1        C2                103.3(4)      1_555  .      1_555  N
  C3        N1        Li9               113.9(8)      1_555  .      1_555  N
  C3        N1        Li10             109.5(10)      1_555  .      1_555  N
  C2        N1        Li9             119.91(21)      1_555  .      1_555  N
  C2        N1        Li10            119.91(18)      1_555  .      1_555  N
  Li9       N1        Li10               90.5(8)      1_555  .      1_555  N
  N1        C2        C2              108.35(30)      1_555  .     -2_555  N
  N1        C2        C4                130.6(5)      1_555  .      1_555  N
  C2        C2        C4              121.03(28)     -2_555  .      1_555  N
  C2        C4        C5                117.4(5)      1_555  .      1_555  N
  C2        C4        H6              121.64(29)      1_555  .      1_555  N
  C5        C4        H6              120.93(31)      1_555  .      1_555  N
  C4        C5        C5              121.55(31)      1_555  .     -2_555  N
  C4        C5        H7                119.3(8)      1_555  .      1_555  N
  C5        C5        H7                119.2(7)     -2_555  .      1_555  N
  N1        Li9       N1                96.8(20)      1_555  .      2_656  N
  N1        Li9       B11              96.89(26)      1_555  .      1_555  N
  N1        Li9       B11             131.75(26)      1_555  .      2_656  N
  N1        Li9       H12                86.4(6)      1_555  .      1_555  N
  N1        Li9       H12             162.87(26)      1_555  .      2_656  N
  N1        Li9       H14                94.1(8)      1_555  .      1_555  N
  N1        Li9       H14               102.5(9)      1_555  .      2_656  N
  N1        Li9       B11             131.75(26)      2_656  .      1_555  N
  N1        Li9       B11              96.89(26)      2_656  .      2_656  N
  N1        Li9       H12             162.87(26)      2_656  .      1_555  N
  N1        Li9       H12                86.4(6)      2_656  .      2_656  N
  N1        Li9       H14               102.5(9)      2_656  .      1_555  N
  N1        Li9       H14                94.1(8)      2_656  .      2_656  N
  B11       Li9       B11              107.4(19)      1_555  .      2_656  N
  B11       Li9       H12                31.2(4)      1_555  .      1_555  N
  B11       Li9       H12               93.4(19)      1_555  .      2_656  N
  B11       Li9       H14                30.5(5)      1_555  .      1_555  N
  B11       Li9       H14              127.2(22)      1_555  .      2_656  N
  B11       Li9       H12               93.4(19)      2_656  .      1_555  N
  B11       Li9       H12                31.2(4)      2_656  .      2_656  N
  B11       Li9       H14              127.2(22)      2_656  .      1_555  N
  B11       Li9       H14                30.5(5)      2_656  .      2_656  N
  H12       Li9       H12               95.5(24)      1_555  .      2_656  N
  H12       Li9       H14                60.4(9)      1_555  .      1_555  N
  H12       Li9       H14              101.7(17)      1_555  .      2_656  N
  H12       Li9       H14              101.7(17)      2_656  .      1_555  N
  H12       Li9       H14                60.4(9)      2_656  .      2_656  N
  H14       Li9       H14              154.9(29)      1_555  .      2_656  N
  N1        Li10      N1               107.3(23)      1_555  .      2_655  N
  N1        Li10      B11                96.6(4)      1_555  .      1_555  N
  N1        Li10      B11             131.41(32)      1_555  .      2_655  N
  N1        Li10      H12                88.0(7)      1_555  .      1_555  N
  N1        Li10      H12              159.0(13)      1_555  .      2_655  N
  N1        Li10      B11             131.41(32)      2_655  .      1_555  N
  N1        Li10      B11                96.6(4)      2_655  .      2_655  N
  N1        Li10      H12              159.0(13)      2_655  .      1_555  N
  N1        Li10      H12                88.0(7)      2_655  .      2_655  N
  B11       Li10      B11               98.3(17)      1_555  .      2_655  N
  B11       Li10      H12                29.5(4)      1_555  .      1_555  N
  B11       Li10      H12               83.0(17)      1_555  .      2_655  N
  B11       Li10      H12               83.0(17)      2_655  .      1_555  N
  B11       Li10      H12                29.5(4)      2_655  .      2_655  N
  H12       Li10      H12               81.4(22)      1_555  .      2_655  N
  Li9       B11       Li9               72.6(19)      1_555  .     -1_666  N
  Li9       B11       Li10               74.8(5)      1_555  .      1_555  N
  Li9       B11       Li10              120.8(5)      1_555  .     -1_665  N
  Li9       B11       Li10              120.8(5)     -1_666  .      1_555  N
  Li9       B11       Li10               74.8(5)     -1_666  .     -1_665  N
  Li10      B11       Li10              81.7(17)      1_555  .     -1_665  N
  H12       B11       H13             108.256(7)      1_555  .      1_555  N
  H12       B11       H14             110.363(4)      1_555  .      1_555  N
  H12       B11       H14             110.363(4)      1_555  .     -2_565  N
  H13       B11       H14           108.7905(32)      1_555  .      1_555  N
  H13       B11       H14           108.7905(32)      1_555  .     -2_565  N
  H14       B11       H14             110.223(6)      1_555  .     -2_565  N
 
loop_ _atom_type_symbol
      _atom_type_scat_length_neutron
      _atom_type_scat_source
  N   0.9360
  International_Tables_Vol_C
  C   0.6646
  International_Tables_Vol_C
  H  -0.3739
  International_Tables_Vol_C
  Li  -0.1900
  International_Tables_Vol_C
  B   0.6650
  International_Tables_Vol_C
_diffrn_radiation_probe                neutron
_diffrn_radiation_wavelength           1.5397
_diffrn_measurement_device_type        'BT-1 neutron powder diffractometer'
_diffrn_ambient_temperature            50
_pd_proc_ls_prof_R_factor              0.0117
_pd_proc_ls_prof_wR_factor             0.0142
_pd_proc_ls_prof_wR_expected           0.0134
_refine_ls_R_Fsqd_factor               0.09916
_refine_ls_shift/su_max                0.05
_refine_ls_shift/su_mean               0.02
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           31
_refine_ls_goodness_of_fit_all         1.06
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
_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_info_datetime                 2019-03-08T14:00:32
_pd_calc_method                        "Rietveld Refinement"
_pd_meas_2theta_range_min              3.0
_pd_meas_2theta_range_max              167.75
_pd_meas_2theta_range_inc              0.05
_pd_proc_2theta_range_min              2.9887
_pd_proc_2theta_range_max              167.7387
_pd_proc_2theta_range_inc              0.05
_pd_meas_number_of_points              3296
_pd_proc_number_of_points              3296
_reflns_number_total                   1797
_reflns_limit_h_min                    0
_reflns_limit_h_max                    24
_reflns_limit_k_min                    0
_reflns_limit_k_max                    14
_reflns_limit_l_min                    -7
_reflns_limit_l_max                    7
_reflns_d_resolution_high              0.781
_reflns_d_resolution_low               11.332
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
