#?? [heteng@dicp.ac.cn]
data_1MGB3N_publ

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2012-05-21T14:57

_pd_phase_name                         Mg(BH4)2_3N2H4
_cell_length_a                         13.8385(8)
_cell_length_b                         13.8385
_cell_length_c                         7.8284(8)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           1298.32(17)
_cell_measurement_temperature          298
_symmetry_cell_setting                 trigonal
_symmetry_space_group_name_H-M         "P -3 1 c"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -y,x-y,+z 
       3 y-x,-x,+z 
       4 +y,+x,+z+1/2 
       5 -x,y-x,+z+1/2 
       6 x-y,-y,+z+1/2 
      -1 -x,-y,-z 
      -2 +y,y-x,-z 
      -3 x-y,+x,-z 
      -4 -y,-x,-z+1/2 
      -5 +x,x-y,-z+1/2 
      -6 y-x,+y,-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
  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
  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
  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
  Mg    0.000    0.000
 5.42040 2.82750 2.17350 79.2611 1.22690 0.38080 2.30730 7.19370 0.85840 
  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              0.0220
_pd_proc_ls_prof_wR_factor             0.0285
_pd_proc_ls_prof_wR_expected           0.0173
_refine_ls_R_Fsqd_factor               0.07125
_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                 2012-05-21T14:57:40
_pd_calc_method                        "Rietveld Refinement"
_pd_meas_2theta_range_min              5.007
_pd_meas_2theta_range_max              79.991
_pd_meas_2theta_range_inc              0.013
_pd_proc_2theta_range_min              5.0834
_pd_proc_2theta_range_max              80.06741
_pd_proc_2theta_range_inc              0.013
_pd_meas_number_of_points              5769
_pd_proc_number_of_points              5769
_refine_ls_shift/su_max                0.04
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           16
_refine_ls_goodness_of_fit_all         1.65
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
_reflns_number_total                   325
_reflns_limit_h_min                    0
_reflns_limit_h_max                    10
_reflns_limit_k_min                    0
_reflns_limit_k_max                    6
_reflns_limit_l_min                    -6
_reflns_limit_l_max                    32
_reflns_d_resolution_high              1.198
_reflns_d_resolution_low               11.985

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 0.3495(5)  0.0418(4)  0.5466(10)   1.0      Uiso   0.01074      12
H H1 0.3199(5)  0.0990(4)  0.6258(10)   1.0      Uiso   0.01074      12
H H2 0.4031(5)  0.0148(4)  0.6403(10)   1.0      Uiso   0.01074      12
H H3 0.4082(5)  0.0958(4)  0.4259(10)   1.0      Uiso   0.01074      12
H H4 0.2667(5) -0.0426(4)  0.4943(10)   1.0      Uiso   0.01074      12
N N1 0.1544(5)  0.0956(5)  0.3370(8)    0.92265  Uiso   0.01962      12
H H5 0.1756(5)  0.1785(5)  0.3400(8)    0.92265  Uiso   0.01962      12
H H6 0.2225(5)  0.0967(5)  0.3931(8)    0.92265  Uiso   0.01962      12
N N2 0.6478(4)  0.1923(5)  0.5851(10)   1.0      Uiso   0.01962      12
H H7 0.5619(5)  0.1475(6)  0.5998(15)   1.0      Uiso   0.01962      12
H H8 0.6896(6)  0.1564(8)  0.6428(12)   1.0      Uiso   0.01962      12
N N3 0.6704(6)  0.1973(5)  0.4018(9)    1.0      Uiso   0.01962      12
H H9 0.6332(7)  0.1158(7)  0.3583(14)   1.0      Uiso   0.01962      12
H H10 0.7563(6)  0.2422(6)    0.3870(10)   1.0     Uiso   0.01962      12
Mg Mg1  0.0      0.0          0.5       1.0     Uiso   0.02416       2
Mg Mg2  0.33333   0.66667     0.25     1.0     Uiso   0.02416       2
Mg Mg3  0.33333   0.66667     0.75     1.0     Uiso   0.02416       2

 
_chemical_formula_sum                  "B2 H19.69 Mg N5.85"
_chemical_formula_weight               147.65
_cell_formula_units_Z                  6

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              1.226(10)  .      1_555  N
  B1        H2              1.227(11)  .      1_555  N
  B1        H3              1.226(10)  .      1_555  N
  B1        H4              1.227(8)  .      1_555  N
  H3        H10               1.799(8)  .      3_665  N
  N1        N1               1.455(13)  .     -5_555  N
  N1        H5              1.03299(6)  .      1_555  N
  N1        H6              1.03300(5)  .      1_555  N
  N1        Mg1               2.262(5)  .      1_555  N
  H5        H1               1.750(10)  .     -3_556  N
  H5        N1              1.03299(6)  .      1_555  N
  H5        H6              1.61687(9)  .      1_555  N
  H5        Mg1               2.752(5)  .      1_555  N
  H6        N1              1.03300(5)  .      1_555  N
  H6        N1               1.979(11)  .     -5_555  N
  H6        H5              1.61687(9)  .      1_555  N
  N2        H7              1.036(10)  .      1_555  N
  N2        H8              1.036(12)  .      1_555  N
  N2        N3             1.463(11)  .      1_555  N
  N2        Mg2               2.243(7)  .      4_554  N
  H7        N2              1.036(10)  .      1_555  N
  H7        Mg2               2.524(8)  .      4_554  N
  H8        N2              1.036(12)  .      1_555  N
  H8        Mg2              2.752(12)  .      4_554  N
  N3        N2             1.463(11)  .      1_555  N
  N3        H9              1.036(11)  .      1_555  N
  N3        H10             1.036(12)  .      1_555  N
  N3        Mg3               2.248(7)  .      4_554  N
  H9        H2               1.615(10)  .     -1_656  N
  H9        N3              1.036(11)  .      1_555  N
  H10       H3                1.799(8)  .      2_655  N
  H10       N3              1.036(12)  .      1_555  N
  H10       Mg3               2.418(8)  .      4_554  N
  Mg1       N1                2.262(5)  .      1_555  N
  Mg1       N1                2.262(5)  .      2_555  N
  Mg1       N1                2.262(5)  .      3_555  N
  Mg1       N1                2.262(5)  .     -1_556  N
  Mg1       N1                2.262(5)  .     -2_556  N
  Mg1       N1                2.262(5)  .     -3_556  N
  Mg1       H5                2.752(5)  .      1_555  N
  Mg1       H5                2.752(5)  .      2_555  N
  Mg1       H5                2.752(5)  .      3_555  N
  Mg1       H5                2.752(5)  .     -1_556  N
  Mg1       H5                2.752(5)  .     -2_556  N
  Mg1       H5                2.752(5)  .     -3_556  N
  Mg2       N2                2.243(7)  .      4_555  N
  Mg2       N2                2.243(7)  .      5_665  N
  Mg2       N2                2.243(7)  .      6_565  N
  Mg2       N2                2.243(7)  .     -1_667  N
  Mg2       N2                2.243(7)  .     -2_567  N
  Mg2       N2                2.243(7)  .     -3_557  N
  Mg2       H7                2.524(8)  .      4_555  N
  Mg2       H7                2.524(8)  .      5_665  N
  Mg2       H7                2.524(8)  .      6_565  N
  Mg2       H7                2.524(8)  .     -1_667  N
  Mg2       H7                2.524(8)  .     -2_567  N
  Mg2       H7                2.524(8)  .     -3_557  N
  Mg2       H8               2.752(12)  .      4_555  N
  Mg2       H8               2.752(12)  .      5_665  N
  Mg2       H8               2.752(12)  .      6_565  N
  Mg2       H8               2.752(12)  .     -1_667  N
  Mg2       H8               2.752(12)  .     -2_567  N
  Mg2       H8               2.752(12)  .     -3_557  N
  Mg3       N3                2.248(7)  .      4_555  N
  Mg3       N3                2.248(7)  .      5_665  N
  Mg3       N3                2.248(7)  .      6_565  N
  Mg3       N3                2.248(7)  .     -1_666  N
  Mg3       N3                2.248(7)  .     -2_566  N
  Mg3       N3                2.248(7)  .     -3_556  N
  Mg3       H10               2.418(8)  .      4_555  N
  Mg3       H10               2.418(8)  .      5_665  N
  Mg3       H10               2.418(8)  .      6_565  N
  Mg3       H10               2.418(8)  .     -1_666  N
  Mg3       H10               2.418(8)  .     -2_566  N
  Mg3       H10               2.418(8)  .     -3_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              110.000(6)      1_555  .      1_555  N
  H1        B1        H3              109.207(4)      1_555  .      1_555  N
  H1        B1        H4            109.2081(16)      1_555  .      1_555  N
  H2        B1        H3              109.208(4)      1_555  .      1_555  N
  H2        B1        H4            109.2068(18)      1_555  .      1_555  N
  H3        B1        H4              110.000(5)      1_555  .      1_555  N
  N1        N1        H5                111.2(4)     -5_556  .      1_555  N
  N1        N1        H6              104.08(24)     -5_556  .      1_555  N
  H5        N1        H6             103.0006(4)      1_555  .      1_555  N
  H7        N2        H8            114.3677(14)      1_555  .      1_555  N
  H7        N2        N3             107.0006(5)      1_555  .      1_555  N
  H8        N2        N3              107.000(4)      1_555  .      1_555  N
  N2        N3        H9            107.0004(24)      1_555  .      1_555  N
  N2        N3        H10            107.0002(5)      1_555  .      1_555  N
  N2        N3        Mg3               117.6(6)      1_555  .      4_554  N
  H9        N3        H10            114.3682(9)      1_555  .      1_555  N
  N1        Mg1       N1               91.32(24)      1_555  .      2_555  N
  N1        Mg1       N1               91.32(24)      1_555  .      3_555  N
  N1        Mg1       N1                   180.0      1_555  .     -1_556  N
  N1        Mg1       N1               88.68(24)      1_555  .     -2_556  N
  N1        Mg1       N1               88.68(24)      1_555  .     -3_556  N
  N1        Mg1       N1               91.32(24)      2_555  .      3_555  N
  N1        Mg1       N1               88.68(24)      2_555  .     -1_556  N
  N1        Mg1       N1                   180.0      2_555  .     -2_556  N
  N1        Mg1       N1               88.68(24)      2_555  .     -3_556  N
  N1        Mg1       N1               88.68(24)      3_555  .     -1_556  N
  N1        Mg1       N1               88.68(24)      3_555  .     -2_556  N
  N1        Mg1       N1                   180.0      3_555  .     -3_556  N
  N1        Mg1       N1               91.32(24)     -1_556  .     -2_556  N
  N1        Mg1       N1               91.32(24)     -1_556  .     -3_556  N
  N1        Mg1       N1               91.32(24)     -2_556  .     -3_556  N
  N2        Mg2       N2               90.17(28)      4_555  .      5_665  N
  N2        Mg2       N2               90.18(28)      4_555  .      6_565  N
  N2        Mg2       N2               98.58(32)      4_555  .     -1_667  N
  N2        Mg2       N2                 82.3(4)      4_555  .     -2_567  N
  N2        Mg2       N2              168.40(28)      4_555  .     -3_557  N
  N2        Mg2       N2               90.17(28)      5_665  .      6_565  N
  N2        Mg2       N2              168.40(28)      5_665  .     -1_667  N
  N2        Mg2       N2               98.58(32)      5_665  .     -2_567  N
  N2        Mg2       N2                 82.2(4)      5_665  .     -3_557  N
  N2        Mg2       N2                 82.3(4)      6_565  .     -1_667  N
  N2        Mg2       N2              168.41(28)      6_565  .     -2_567  N
  N2        Mg2       N2               98.58(32)      6_565  .     -3_557  N
  N2        Mg2       N2               90.18(28)     -1_667  .     -2_567  N
  N2        Mg2       N2               90.17(28)     -1_667  .     -3_557  N
  N2        Mg2       N2               90.17(28)     -2_567  .     -3_557  N
  N3        Mg3       N3               94.65(24)      4_555  .      5_665  N
  N3        Mg3       N3               94.65(24)      4_555  .      6_565  N
  N3        Mg3       N3                 83.7(4)      4_555  .     -1_666  N
  N3        Mg3       N3               87.08(27)      4_555  .     -2_566  N
  N3        Mg3       N3              177.70(34)      4_555  .     -3_556  N
  N3        Mg3       N3               94.64(24)      5_665  .      6_565  N
  N3        Mg3       N3              177.70(34)      5_665  .     -1_666  N
  N3        Mg3       N3                 83.7(4)      5_665  .     -2_566  N
  N3        Mg3       N3               87.07(27)      5_665  .     -3_556  N
  N3        Mg3       N3               87.08(27)      6_565  .     -1_666  N
  N3        Mg3       N3              177.69(34)      6_565  .     -2_566  N
  N3        Mg3       N3                 83.7(4)      6_565  .     -3_556  N
  N3        Mg3       N3               94.65(24)     -1_666  .     -2_566  N
  N3        Mg3       N3               94.65(24)     -1_666  .     -3_556  N
  N3        Mg3       N3               94.64(24)     -2_566  .     -3_556  N
