data_NA2B10D102_2P5KRELAX_publ

_pd_block_id
  2014-12-10T10:40|NA2B10D102_2P5KRELAX|Hui_Wu|Cu311

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2014-12-10T10:40

_pd_phase_name                         Na2B10D10_P21c_1.cif
_cell_length_a                         6.6535(5)
_cell_length_b                         12.9636(10)
_cell_length_c                         11.8510(9)
_cell_angle_alpha                      90.0
_cell_angle_beta                       120.203(4)
_cell_angle_gamma                      90.0
_cell_volume                           883.43(11)
_cell_measurement_temperature          2.5
_symmetry_cell_setting                 monoclinic
_symmetry_space_group_name_H-M         "P 21/c"
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 

# 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
B B1  0.5610(5)   0.51034(15)  0.75799(27)  1.0   Uiso   0.01435(22)   4
B B2  0.4361(5)   0.59666(20)  0.61703(21)  1.0   Uiso   0.01435(22)   4
B B3  0.5465(5)   0.71982(17)  0.69332(25)  1.0   Uiso   0.01435(22)   4
B B4  0.7372(4)   0.60792(20)  0.74382(26)  1.0   Uiso   0.01435(22)   4
B B5  0.2897(4)   0.66917(19)  0.68719(25)  1.0   Uiso   0.01435(22)   4
B B6  0.4144(5)   0.58216(19)  0.82838(24)  1.0   Uiso   0.01435(22)   4
B B7  0.7204(4)   0.59799(20)  0.89283(21)  1.0   Uiso   0.01435(22)   4
B B8  0.5293(5)   0.70983(17)  0.84309(25)  1.0   Uiso   0.01435(22)   4
B B9  0.2726(4)   0.53902(20)  0.67251(26)  1.0   Uiso   0.01435(22)   4
B B10  0.7846(5)   0.71065(20)  0.84393(26)  1.0   Uiso   0.01435(22)   4
D D11  0.6218(6)   0.42208(16)  0.7663(4)    1.0   Uiso   0.0233(4)    4
D D12  0.3890(6)   0.58415(28)  0.50556(22)  1.0   Uiso   0.0233(4)    4
D D13  0.5432(7)   0.79224(21)  0.62925(32)  1.0   Uiso   0.0233(4)    4
D D14  0.8890(5)   0.58178(29)  0.7233(4)    1.0   Uiso   0.0233(4)    4
D D15  0.1176(5)   0.72238(26)  0.6406(4)    1.0   Uiso   0.0233(4)    4
D D16  0.3466(6)   0.55221(26)  0.89907(31)  1.0   Uiso   0.0233(4)    4
D D17  0.8515(6)   0.56287(28)  0.99967(24)  1.0   Uiso   0.0233(4)    4
D D18  0.4820(7)   0.77087(22)  0.90245(34)  1.0   Uiso   0.0233(4)    4 
D D19  0.1078(5)   0.48244(26)  0.62265(34)  1.0   Uiso   0.0233(4)    4
D D20  0.9491(6)   0.76746(27)  0.89460(34)  1.0   Uiso   0.0233(4)    4
Na Na21  0.2391(30)  0.3941(15)   0.4918(17)   1.0   Uiso   0.0299(27)  4
Na Na22  0.2159(31)  0.6299(15)   0.0153(19)   1.0   Uiso   0.0299(27)  4
 
_chemical_formula_sum                  "B5 D5 Na"
_chemical_formula_weight               87.11
_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        B2             1.827(4)  .      1_555  N
  B1        B4             1.789(4)  .      1_555  N
  B1        B6              1.826(5)  .      1_555  N
  B1        B7             1.807(4)  .      1_555  N
  B1        B9             1.700(5)  .      1_555  N
  B1        D11             1.201(3)  .      1_555  N
  B1        Na21             3.164(19)  .      1_555  N
  B1        Na22             2.953(21)  .     -1_666  N
  B2        B3             1.799(4)  .      1_555  N
  B2        B4             1.807(4)  .      1_555  N
  B2        B5              1.827(4)  .      1_555  N
  B2        B9              1.702(4)  .      1_555  N
  B2        D12            1.205(3)  .      1_555  N
  B2        Na21             2.976(20)  .      1_555  N
  B2        Na21             3.025(18)  .     -1_666  N
  B3        B4             1.819(4)  .      1_555  N
  B3        B5             1.798(5)  .      1_555  N
  B3        B8             1.840(5)  .      1_555  N
  B3        B10            1.692(5)  .      1_555  N
  B3        D13             1.200(4)  .      1_555  N
  B3        Na22             2.901(19)  .     -2_565  N
  B4        B7             1.829(4)  .      1_555  N
  B4        B10            1.705(4)  .      1_555  N
  B4        D14             1.200(5)  .      1_555  N
  B4        Na21             2.875(18)  .     -1_666  N
  B4        Na22             3.204(19)  .      1_656  N
  B5        B6             1.834(4)  .      1_555  N
  B5        B8             1.808(4)  .      1_555  N
  B5        B9             1.694(4)  .      1_555  N
  B5        D15             1.207(5)  .      1_555  N
  B5        Na21             3.168(17)  .     -1_566  N
  B5        Na22             3.189(19)  .     -2_565  N
  B6        B7             1.791(4)  .      1_555  N
  B6        B8             1.794(4)  .      1_555  N
  B6        B9             1.692(4)  .      1_555  N
  B6        D16             1.199(5)  .      1_555  N
  B6        Na22             3.159(18)  .      1_556  N
  B7        B8             1.820(4)  .      1_555  N
  B7        B10            1.704(4)  .      1_555  N
  B7        D17             1.209(3)  .      1_555  N
  B7        Na22             2.886(18)  .      1_656  N
  B7        Na22             3.104(21)  .     -1_666  N
  B8        B10            1.694(5)  .      1_555  N
  B8        D18             1.202(5)  .      1_555  N
  B8        Na21             2.980(19)  .      2_656  N
  B9        D19             1.199(5)  .      1_555  N
  B9        Na21             2.772(19)  .      1_555  N
  B9        Na21             3.076(17)  .     -1_566  N
  B10       D20             1.200(5)  .      1_555  N
  B10       Na21             3.128(19)  .      2_656  N
  B10       Na22             2.755(19)  .      1_656  N
  Na21      B1               3.164(19)  .      1_555  N
  Na21      B2               2.976(20)  .      1_555  N
  Na21      B2               3.025(18)  .     -1_666  N
  Na21      B4               2.875(18)  .     -1_666  N
  Na21      B5               3.168(17)  .     -1_566  N
  Na21      B8               2.980(19)  .      2_646  N
  Na21      B9               2.772(19)  .      1_555  N
  Na21      B9               3.076(17)  .     -1_566  N
  Na21      B10              3.128(19)  .      2_646  N
  Na21      D11              2.978(18)  .      1_555  N
  Na21      D12              2.632(20)  .      1_555  N
  Na21      D12              2.475(18)  .     -1_666  N
  Na21      D14              2.266(18)  .     -1_666  N
  Na21      D15              2.574(18)  .     -1_566  N
  Na21      D18              2.287(18)  .      2_646  N
  Na21      D19              2.417(19)  .      1_555  N
  Na21      D19              2.564(18)  .     -1_566  N
  Na21      D20              2.788(19)  .      2_646  N
  Na22      B1               2.953(21)  .     -1_666  N
  Na22      B3               2.901(19)  .     -2_564  N
  Na22      B4               3.204(19)  .      1_454  N
  Na22      B5               3.189(19)  .     -2_564  N
  Na22      B6               3.159(18)  .      1_554  N
  Na22      B7               2.886(18)  .      1_454  N
  Na22      B7               3.104(21)  .     -1_666  N
  Na22      B10              2.755(19)  .      1_454  N
  Na22      D11              2.347(20)  .     -1_666  N
  Na22      D13              2.151(18)  .     -2_564  N
  Na22      D15              2.697(19)  .     -2_564  N
  Na22      D16              2.208(18)  .      1_554  N
  Na22      D17              2.493(18)  .      1_454  N
  Na22      D17              2.530(21)  .     -1_666  N
  Na22      D20              2.412(20)  .      1_454  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
  B2        B1        B4               59.950(5)      1_555  .      1_555  N
  B2        B1        B6               90.201(5)      1_555  .      1_555  N
  B2        B1        B7              102.602(7)      1_555  .      1_555  N
  B2        B1        B9             57.5294(32)      1_555  .      1_555  N
  B2        B1        D11           129.6566(31)      1_555  .      1_555  N
  B4        B1        B6              102.014(5)      1_555  .      1_555  N
  B4        B1        B7               61.147(4)      1_555  .      1_555  N
  B4        B1        B9              112.696(5)      1_555  .      1_555  N
  B4        B1        D11             118.151(5)      1_555  .      1_555  N
  B6        B1        B7               59.067(5)      1_555  .      1_555  N
  B6        B1        B9               57.216(5)      1_555  .      1_555  N
  B6        B1        D11           133.1357(18)      1_555  .      1_555  N
  B7        B1        B9              111.959(4)      1_555  .      1_555  N
  B7        B1        D11             120.196(4)      1_555  .      1_555  N
  B9        B1        D11            119.3256(6)      1_555  .      1_555  N
  B1        B2        B3              101.602(6)      1_555  .      1_555  N
  B1        B2        B4               58.992(4)      1_555  .      1_555  N
  B1        B2        B5               90.028(5)      1_555  .      1_555  N
  B1        B2        B9               57.493(5)      1_555  .      1_555  N
  B1        B2        D12             131.885(4)      1_555  .      1_555  N
  B3        B2        B4             60.5815(22)      1_555  .      1_555  N
  B3        B2        B5               59.422(4)      1_555  .      1_555  N
  B3        B2        B9              111.988(4)      1_555  .      1_555  N
  B3        B2        D12           119.0307(21)      1_555  .      1_555  N
  B4        B2        B5              101.652(6)      1_555  .      1_555  N
  B4        B2        B9              111.786(6)      1_555  .      1_555  N
  B4        B2        D12             119.367(5)      1_555  .      1_555  N
  B5        B2        B9               57.261(5)      1_555  .      1_555  N
  B5        B2        D12           131.5830(34)      1_555  .      1_555  N
  B9        B2        D12             120.023(4)      1_555  .      1_555  N
  B2        B3        B4               59.910(6)      1_555  .      1_555  N
  B2        B3        B5             61.0605(23)      1_555  .      1_555  N
  B2        B3        B8            102.3879(33)      1_555  .      1_555  N
  B2        B3        B10           113.3613(32)      1_555  .      1_555  N
  B2        B3        D13             120.201(5)      1_555  .      1_555  N
  B4        B3        B5              102.335(5)      1_555  .      1_555  N
  B4        B3        B8             89.8826(34)      1_555  .      1_555  N
  B4        B3        B10            57.9315(30)      1_555  .      1_555  N
  B4        B3        D13             128.262(4)      1_555  .      1_555  N
  B5        B3        B8               59.614(4)      1_555  .      1_555  N
  B5        B3        B10             112.541(6)      1_555  .      1_555  N
  B5        B3        D13           123.0684(31)      1_555  .      1_555  N
  B8        B3        B10              57.109(6)      1_555  .      1_555  N
  B8        B3        D13           132.4590(26)      1_555  .      1_555  N
  B10       B3        D13             115.552(4)      1_555  .      1_555  N
  B1        B4        B2               61.057(4)      1_555  .      1_555  N
  B1        B4        B3              102.308(6)      1_555  .      1_555  N
  B1        B4        B7             59.9045(27)      1_555  .      1_555  N
  B1        B4        B10             112.812(4)      1_555  .      1_555  N
  B1        B4        D14             118.503(5)      1_555  .      1_555  N
  B1        B4        Na21              116.3(4)      1_555  .     -1_666  N
  B2        B4        B3               59.509(4)      1_555  .      1_555  N
  B2        B4        B7              102.506(6)      1_555  .      1_555  N
  B2        B4        B10           112.4246(34)      1_555  .      1_555  N
  B2        B4        D14             120.189(6)      1_555  .      1_555  N
  B2        B4        Na21             76.78(35)      1_555  .     -1_666  N
  B3        B4        B7             90.1446(34)      1_555  .      1_555  N
  B3        B4        B10              57.312(5)      1_555  .      1_555  N
  B3        B4        D14           132.6317(26)      1_555  .      1_555  N
  B3        B4        Na21               93.3(4)      1_555  .     -1_666  N
  B7        B4        B10              57.498(4)      1_555  .      1_555  N
  B7        B4        D14           129.9196(33)      1_555  .      1_555  N
  B7        B4        Na21              175.4(4)      1_555  .     -1_666  N
  B10       B4        D14           118.7952(34)      1_555  .      1_555  N
  B10       B4        Na21              127.0(4)      1_555  .     -1_666  N
  D14       B4        Na21             48.54(34)      1_555  .     -1_666  N
  B2        B5        B3               59.518(4)      1_555  .      1_555  N
  B2        B5        B6               89.916(5)      1_555  .      1_555  N
  B2        B5        B8              102.521(6)      1_555  .      1_555  N
  B2        B5        B9             57.6096(25)      1_555  .      1_555  N
  B2        B5        D15             133.314(4)      1_555  .      1_555  N
  B3        B5        B6              101.711(5)      1_555  .      1_555  N
  B3        B5        B8               61.343(5)      1_555  .      1_555  N
  B3        B5        B9            112.3937(20)      1_555  .      1_555  N
  B3        B5        D15             118.249(6)      1_555  .      1_555  N
  B6        B5        B8               59.026(5)      1_555  .      1_555  N
  B6        B5        B9               57.139(4)      1_555  .      1_555  N
  B6        B5        D15           131.2501(30)      1_555  .      1_555  N
  B8        B5        B9            111.9777(13)      1_555  .      1_555  N
  B8        B5        D15             116.567(5)      1_555  .      1_555  N
  B9        B5        D15             121.569(4)      1_555  .      1_555  N
  B1        B6        B5               89.854(5)      1_555  .      1_555  N
  B1        B6        B7               59.945(4)      1_555  .      1_555  N
  B1        B6        B8              102.434(4)      1_555  .      1_555  N
  B1        B6        B9               57.658(5)      1_555  .      1_555  N
  B1        B6        D16             129.025(4)      1_555  .      1_555  N
  B5        B6        B7              102.380(4)      1_555  .      1_555  N
  B5        B6        B8               59.774(4)      1_555  .      1_555  N
  B5        B6        B9               57.267(5)      1_555  .      1_555  N
  B5        B6        D16             132.856(4)      1_555  .      1_555  N
  B7        B6        B8             61.0116(16)      1_555  .      1_555  N
  B7        B6        B9              113.173(4)      1_555  .      1_555  N
  B7        B6        D16             119.084(5)      1_555  .      1_555  N
  B8        B6        B9            112.7874(25)      1_555  .      1_555  N
  B8        B6        D16           121.5199(22)      1_555  .      1_555  N
  B9        B6        D16             117.185(5)      1_555  .      1_555  N
  B1        B7        B4               58.948(4)      1_555  .      1_555  N
  B1        B7        B6             60.9877(33)      1_555  .      1_555  N
  B1        B7        B8              102.173(6)      1_555  .      1_555  N
  B1        B7        B10             111.994(5)      1_555  .      1_555  N
  B1        B7        D17             118.882(6)      1_555  .      1_555  N
  B1        B7        Na22              123.3(4)      1_555  .      1_656  N
  B4        B7        B6              101.815(5)      1_555  .      1_555  N
  B4        B7        B8             90.1822(33)      1_555  .      1_555  N
  B4        B7        B10            57.5630(20)      1_555  .      1_555  N
  B4        B7        D17             132.503(5)      1_555  .      1_555  N
  B4        B7        Na22               82.3(4)      1_555  .      1_656  N
  B6        B7        B8               59.598(4)      1_555  .      1_555  N
  B6        B7        B10           112.2691(24)      1_555  .      1_555  N
  B6        B7        D17             118.061(4)      1_555  .      1_555  N
  B6        B7        Na22              175.5(4)      1_555  .      1_656  N
  B8        B7        B10              57.340(5)      1_555  .      1_555  N
  B8        B7        D17           131.1492(25)      1_555  .      1_555  N
  B8        B7        Na22              118.9(4)      1_555  .      1_656  N
  B10       B7        D17           120.4831(34)      1_555  .      1_555  N
  B10       B7        Na22               68.3(4)      1_555  .      1_656  N
  D17       B7        Na22               59.2(4)      1_555  .      1_656  N
  B3        B8        B5               59.043(6)      1_555  .      1_555  N
  B3        B8        B6            101.6213(20)      1_555  .      1_555  N
  B3        B8        B7             89.7906(34)      1_555  .      1_555  N
  B3        B8        B10              57.073(4)      1_555  .      1_555  N
  B3        B8        D18           132.8793(32)      1_555  .      1_555  N
  B5        B8        B6             61.2000(22)      1_555  .      1_555  N
  B5        B8        B7              102.245(5)      1_555  .      1_555  N
  B5        B8        B10             111.979(6)      1_555  .      1_555  N
  B5        B8        D18             115.712(5)      1_555  .      1_555  N
  B6        B8        B7               59.390(6)      1_555  .      1_555  N
  B6        B8        B10           112.5500(24)      1_555  .      1_555  N
  B6        B8        D18             116.092(4)      1_555  .      1_555  N
  B7        B8        B10            57.8565(35)      1_555  .      1_555  N
  B7        B8        D18             132.950(4)      1_555  .      1_555  N
  B10       B8        D18           123.3793(28)      1_555  .      1_555  N
  B1        B9        B2               64.978(5)      1_555  .      1_555  N
  B1        B9        B5             99.1794(19)      1_555  .      1_555  N
  B1        B9        B6               65.127(4)      1_555  .      1_555  N
  B1        B9        D19             129.658(5)      1_555  .      1_555  N
  B1        B9        Na21               86.6(4)      1_555  .      1_555  N
  B2        B9        B5             65.1299(24)      1_555  .      1_555  N
  B2        B9        B6               99.386(5)      1_555  .      1_555  N
  B2        B9        D19             133.036(4)      1_555  .      1_555  N
  B2        B9        Na21               79.5(4)      1_555  .      1_555  N
  B5        B9        B6             65.5945(15)      1_555  .      1_555  N
  B5        B9        D19           131.0735(29)      1_555  .      1_555  N
  B5        B9        Na21              136.8(4)      1_555  .      1_555  N
  B6        B9        D19           127.5634(30)      1_555  .      1_555  N
  B6        B9        Na21              148.4(4)      1_555  .      1_555  N
  D19       B9        Na21               60.4(4)      1_555  .      1_555  N
  B3        B10       B4               64.756(4)      1_555  .      1_555  N
  B3        B10       B7               99.048(4)      1_555  .      1_555  N
  B3        B10       B8               65.818(6)      1_555  .      1_555  N
  B3        B10       D20             128.238(4)      1_555  .      1_555  N
  B3        B10       Na22              151.6(4)      1_555  .      1_656  N
  B4        B10       B7               64.939(5)      1_555  .      1_555  N
  B4        B10       B8             99.0473(31)      1_555  .      1_555  N
  B4        B10       D20           129.0966(35)      1_555  .      1_555  N
  B4        B10       Na22               88.6(4)      1_555  .      1_656  N
  B7        B10       B8             64.8034(22)      1_555  .      1_555  N
  B7        B10       D20             132.668(4)      1_555  .      1_555  N
  B7        B10       Na22               76.7(4)      1_555  .      1_656  N
  B8        B10       D20             131.807(4)      1_555  .      1_555  N
  B8        B10       Na22              132.2(4)      1_555  .      1_656  N
  D20       B10       Na22               60.9(4)      1_555  .      1_656  N
  B4        Na21      B9                137.2(7)     -1_666  .      1_555  N
  B4        Na21      D12                82.2(5)     -1_666  .      1_555  N
  B4        Na21      D12                58.0(4)     -1_666  .     -1_666  N
  B4        Na21      D14              23.38(19)     -1_666  .     -1_666  N
  B4        Na21      D15                83.5(5)     -1_666  .     -1_566  N
  B4        Na21      D18                95.7(6)     -1_666  .      2_646  N
  B4        Na21      D19               147.3(8)     -1_666  .      1_555  N
  B4        Na21      D19                88.1(5)     -1_666  .     -1_566  N
  B9        Na21      D12                55.7(4)      1_555  .      1_555  N
  B9        Na21      D12               102.8(7)      1_555  .     -1_666  N
  B9        Na21      D14               127.9(8)      1_555  .     -1_666  N
  B9        Na21      D15               124.0(7)      1_555  .     -1_566  N
  B9        Na21      D18               108.8(7)      1_555  .      2_646  N
  B9        Na21      D19              25.56(20)      1_555  .      1_555  N
  B9        Na21      D19                71.8(5)      1_555  .     -1_566  N
  D12       Na21      D12                63.1(5)      1_555  .     -1_666  N
  D12       Na21      D14                81.8(6)      1_555  .     -1_666  N
  D12       Na21      D15               142.3(8)      1_555  .     -1_566  N
  D12       Na21      D18               116.2(7)      1_555  .      2_646  N
  D12       Na21      D19                76.4(6)      1_555  .      1_555  N
  D12       Na21      D19                70.2(5)      1_555  .     -1_566  N
  D12       Na21      D14                78.8(6)     -1_666  .     -1_666  N
  D12       Na21      D15               133.2(8)     -1_666  .     -1_566  N
  D12       Na21      D18                62.7(4)     -1_666  .      2_646  N
  D12       Na21      D19               128.3(8)     -1_666  .      1_555  N
  D12       Na21      D19               124.3(8)     -1_666  .     -1_566  N
  D14       Na21      D15                71.7(5)     -1_666  .     -1_566  N
  D14       Na21      D18               117.1(8)     -1_666  .      2_646  N
  D14       Na21      D19               127.1(8)     -1_666  .      1_555  N
  D14       Na21      D19                65.8(4)     -1_666  .     -1_566  N
  D15       Na21      D18                99.7(7)     -1_566  .      2_646  N
  D15       Na21      D19                98.6(6)     -1_566  .      1_555  N
  D15       Na21      D19                74.7(5)     -1_566  .     -1_566  N
  D18       Na21      D19               115.8(7)      2_646  .      1_555  N
  D18       Na21      D19               172.9(9)      2_646  .     -1_566  N
  D19       Na21      D19                61.6(5)      1_555  .     -1_566  N
  B7        Na22      B10              35.04(22)      1_454  .      1_454  N
  D11       Na22      D13                66.5(5)     -1_666  .     -2_575  N
  D11       Na22      D16               116.7(8)     -1_666  .      1_554  N
  D11       Na22      D17                82.7(6)     -1_666  .      1_454  N
  D11       Na22      D17                76.1(6)     -1_666  .     -1_666  N
  D11       Na22      D20               131.2(8)     -1_666  .      1_454  N
  D16       Na22      D17               117.9(8)      1_554  .      1_454  N
  D16       Na22      D17                67.5(5)      1_554  .     -1_666  N
  D16       Na22      D20               111.8(8)      1_554  .      1_454  N
  D17       Na22      D17                61.2(5)      1_454  .     -1_666  N
  D17       Na22      D20                79.4(5)      1_454  .      1_454  N
  D17       Na22      D20               129.6(8)     -1_666  .      1_454  N

loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_length_neutron
      _atom_type_scat_source
  B         40.0   0.6650
  International_Tables_Vol_C
  D         40.0   0.6671
  International_Tables_Vol_C
  Na         8.0   0.3630
  International_Tables_Vol_C

_diffrn_radiation_probe                neutron
_diffrn_ambient_temperature            2.5
_diffrn_radiation_wavelength           1.5398
_pd_proc_ls_prof_R_factor              0.0311
_pd_proc_ls_prof_wR_factor             0.0391
_pd_proc_ls_prof_wR_expected           0.0343
_refine_ls_R_Fsqd_factor               0.03762
_refine_ls_shift/su_max                0.05
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           21
_refine_ls_goodness_of_fit_all         1.14
_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_ls_peak_cutoff 0.00500
_pd_proc_info_datetime                 2014-12-10T10:40:52
_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              2.9772
_pd_proc_2theta_range_max              167.7272
_pd_proc_2theta_range_inc              0.05
_pd_meas_number_of_points              3296
_pd_proc_number_of_points              3296
_reflns_number_total                   1954
_reflns_limit_h_min                    0
_reflns_limit_h_max                    8
_reflns_limit_k_min                    0
_reflns_limit_k_max                    16
_reflns_limit_l_min                    -15
_reflns_limit_l_max                    13
_reflns_d_resolution_high              0.780
_reflns_d_resolution_low               8.037
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
