data_KCB11H12_450K_publ

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2019-03-27T14:53

_pd_phase_name                         KCB11H12_HT
_cell_length_a                         10.1502(6)
_cell_length_b                         10.1502
_cell_length_c                         10.1502
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           1045.75(18)
_cell_measurement_temperature          450
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M         "F m -3 m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 +z,+x,+y 
       3 +y,+z,+x 
       4 +x,+y,-z 
       5 -z,+x,+y 
       6 +y,-z,+x 
       7 -z,+x,-y 
       8 -y,-z,+x 
       9 +y,-z,-x 
      10 -x,+y,-z 
      11 -z,-x,+y 
      12 +x,-y,-z 
      13 +y,+x,+z 
      14 +z,+y,+x 
      15 +x,+z,+y 
      16 +y,+x,-z 
      17 -z,+y,+x 
      18 +x,-z,+y 
      19 -z,+y,-x 
      20 -x,-z,+y 
      21 +x,-z,-y 
      22 -y,+x,-z 
      23 -z,-y,+x 
      24 +y,-x,-z 
      -1 -x,-y,-z 
      -2 -z,-x,-y 
      -3 -y,-z,-x 
      -4 -x,-y,+z 
      -5 +z,-x,-y 
      -6 -y,+z,-x 
      -7 +z,-x,+y 
      -8 +y,+z,-x 
      -9 -y,+z,+x 
     -10 +x,-y,+z 
     -11 +z,+x,-y 
     -12 -x,+y,+z 
     -13 -y,-x,-z 
     -14 -z,-y,-x 
     -15 -x,-z,-y 
     -16 -y,-x,+z 
     -17 +z,-y,-x 
     -18 -x,+z,-y 
     -19 +z,-y,+x 
     -20 +x,+z,-y 
     -21 -x,+z,+y 
     -22 +y,-x,+z 
     -23 +z,+y,-x 
     -24 -y,+x,+z 
     101 +x,+y+1/2,+z+1/2 
     102 +z,+x+1/2,+y+1/2 
     103 +y,+z+1/2,+x+1/2 
     104 +x,+y+1/2,-z+1/2 
     105 -z,+x+1/2,+y+1/2 
     106 +y,-z+1/2,+x+1/2 
     107 -z,+x+1/2,-y+1/2 
     108 -y,-z+1/2,+x+1/2 
     109 +y,-z+1/2,-x+1/2 
     110 -x,+y+1/2,-z+1/2 
     111 -z,-x+1/2,+y+1/2 
     112 +x,-y+1/2,-z+1/2 
     113 +y,+x+1/2,+z+1/2 
     114 +z,+y+1/2,+x+1/2 
     115 +x,+z+1/2,+y+1/2 
     116 +y,+x+1/2,-z+1/2 
     117 -z,+y+1/2,+x+1/2 
     118 +x,-z+1/2,+y+1/2 
     119 -z,+y+1/2,-x+1/2 
     120 -x,-z+1/2,+y+1/2 
     121 +x,-z+1/2,-y+1/2 
     122 -y,+x+1/2,-z+1/2 
     123 -z,-y+1/2,+x+1/2 
     124 +y,-x+1/2,-z+1/2 
    -101 -x,-y+1/2,-z+1/2 
    -102 -z,-x+1/2,-y+1/2 
    -103 -y,-z+1/2,-x+1/2 
    -104 -x,-y+1/2,+z+1/2 
    -105 +z,-x+1/2,-y+1/2 
    -106 -y,+z+1/2,-x+1/2 
    -107 +z,-x+1/2,+y+1/2 
    -108 +y,+z+1/2,-x+1/2 
    -109 -y,+z+1/2,+x+1/2 
    -110 +x,-y+1/2,+z+1/2 
    -111 +z,+x+1/2,-y+1/2 
    -112 -x,+y+1/2,+z+1/2 
    -113 -y,-x+1/2,-z+1/2 
    -114 -z,-y+1/2,-x+1/2 
    -115 -x,-z+1/2,-y+1/2 
    -116 -y,-x+1/2,+z+1/2 
    -117 +z,-y+1/2,-x+1/2 
    -118 -x,+z+1/2,-y+1/2 
    -119 +z,-y+1/2,+x+1/2 
    -120 +x,+z+1/2,-y+1/2 
    -121 -x,+z+1/2,+y+1/2 
    -122 +y,-x+1/2,+z+1/2 
    -123 +z,+y+1/2,-x+1/2 
    -124 -y,+x+1/2,+z+1/2 
     201 +x+1/2,+y,+z+1/2 
     202 +z+1/2,+x,+y+1/2 
     203 +y+1/2,+z,+x+1/2 
     204 +x+1/2,+y,-z+1/2 
     205 -z+1/2,+x,+y+1/2 
     206 +y+1/2,-z,+x+1/2 
     207 -z+1/2,+x,-y+1/2 
     208 -y+1/2,-z,+x+1/2 
     209 +y+1/2,-z,-x+1/2 
     210 -x+1/2,+y,-z+1/2 
     211 -z+1/2,-x,+y+1/2 
     212 +x+1/2,-y,-z+1/2 
     213 +y+1/2,+x,+z+1/2 
     214 +z+1/2,+y,+x+1/2 
     215 +x+1/2,+z,+y+1/2 
     216 +y+1/2,+x,-z+1/2 
     217 -z+1/2,+y,+x+1/2 
     218 +x+1/2,-z,+y+1/2 
     219 -z+1/2,+y,-x+1/2 
     220 -x+1/2,-z,+y+1/2 
     221 +x+1/2,-z,-y+1/2 
     222 -y+1/2,+x,-z+1/2 
     223 -z+1/2,-y,+x+1/2 
     224 +y+1/2,-x,-z+1/2 
    -201 -x+1/2,-y,-z+1/2 
    -202 -z+1/2,-x,-y+1/2 
    -203 -y+1/2,-z,-x+1/2 
    -204 -x+1/2,-y,+z+1/2 
    -205 +z+1/2,-x,-y+1/2 
    -206 -y+1/2,+z,-x+1/2 
    -207 +z+1/2,-x,+y+1/2 
    -208 +y+1/2,+z,-x+1/2 
    -209 -y+1/2,+z,+x+1/2 
    -210 +x+1/2,-y,+z+1/2 
    -211 +z+1/2,+x,-y+1/2 
    -212 -x+1/2,+y,+z+1/2 
    -213 -y+1/2,-x,-z+1/2 
    -214 -z+1/2,-y,-x+1/2 
    -215 -x+1/2,-z,-y+1/2 
    -216 -y+1/2,-x,+z+1/2 
    -217 +z+1/2,-y,-x+1/2 
    -218 -x+1/2,+z,-y+1/2 
    -219 +z+1/2,-y,+x+1/2 
    -220 +x+1/2,+z,-y+1/2 
    -221 -x+1/2,+z,+y+1/2 
    -222 +y+1/2,-x,+z+1/2 
    -223 +z+1/2,+y,-x+1/2 
    -224 -y+1/2,+x,+z+1/2 
     301 +x+1/2,+y+1/2,+z 
     302 +z+1/2,+x+1/2,+y 
     303 +y+1/2,+z+1/2,+x 
     304 +x+1/2,+y+1/2,-z 
     305 -z+1/2,+x+1/2,+y 
     306 +y+1/2,-z+1/2,+x 
     307 -z+1/2,+x+1/2,-y 
     308 -y+1/2,-z+1/2,+x 
     309 +y+1/2,-z+1/2,-x 
     310 -x+1/2,+y+1/2,-z 
     311 -z+1/2,-x+1/2,+y 
     312 +x+1/2,-y+1/2,-z 
     313 +y+1/2,+x+1/2,+z 
     314 +z+1/2,+y+1/2,+x 
     315 +x+1/2,+z+1/2,+y 
     316 +y+1/2,+x+1/2,-z 
     317 -z+1/2,+y+1/2,+x 
     318 +x+1/2,-z+1/2,+y 
     319 -z+1/2,+y+1/2,-x 
     320 -x+1/2,-z+1/2,+y 
     321 +x+1/2,-z+1/2,-y 
     322 -y+1/2,+x+1/2,-z 
     323 -z+1/2,-y+1/2,+x 
     324 +y+1/2,-x+1/2,-z 
    -301 -x+1/2,-y+1/2,-z 
    -302 -z+1/2,-x+1/2,-y 
    -303 -y+1/2,-z+1/2,-x 
    -304 -x+1/2,-y+1/2,+z 
    -305 +z+1/2,-x+1/2,-y 
    -306 -y+1/2,+z+1/2,-x 
    -307 +z+1/2,-x+1/2,+y 
    -308 +y+1/2,+z+1/2,-x 
    -309 -y+1/2,+z+1/2,+x 
    -310 +x+1/2,-y+1/2,+z 
    -311 +z+1/2,+x+1/2,-y 
    -312 -x+1/2,+y+1/2,+z 
    -313 -y+1/2,-x+1/2,-z 
    -314 -z+1/2,-y+1/2,-x 
    -315 -x+1/2,-z+1/2,-y 
    -316 -y+1/2,-x+1/2,+z 
    -317 +z+1/2,-y+1/2,-x 
    -318 -x+1/2,+z+1/2,-y 
    -319 +z+1/2,-y+1/2,+x 
    -320 +x+1/2,+z+1/2,-y 
    -321 -x+1/2,+z+1/2,+y 
    -322 +y+1/2,-x+1/2,+z 
    -323 +z+1/2,+y+1/2,-x 
    -324 -y+1/2,+x+1/2,+z 

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      0.41604      0.41604      0.88013      0.2292       Uiso   0.09523      96
C C1      0.41604      0.41604      0.88013      0.0208       Uiso   0.09523      96
B B2      0.46245      0.46245      0.83624      0.2292       Uiso   0.09523      96
C C2      0.46245      0.46245      0.83624      0.0208       Uiso   0.09523      96
H H1      0.35187      0.35187      0.85345      0.25       Uiso   0.125        96
H H2      0.43616      0.43616      0.72524      0.25       Uiso   0.125        96
K K       0.5          0.5          0.5          1.0        Uiso   0.49326       4

_chemical_formula_sum                  "C H12 B11 K"
_chemical_formula_weight               182.11
_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
  B1        B1             1.70443(10)  .    -10_565  N
  B1        B1             1.70443(10)  .    -12_655  N
  B1        B2             1.80019(10)  .     -4_665  N
  B1        H1              0.96017(5)  .      1_555  N
  B2        B2              1.81174(7)  .    103_545  N
  B2        H2              1.18819(6)  .      1_555  N
  K         B2             3.45520(19)  .      1_555  N
  K         H2             2.46306(12)  .      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
  
  B2        B1        B2            26.26750(10)      1_555  .    -10_565  N
  B2        B1        B2            121.9127(19)      1_555  .    103_545  N
  B2        B1        H1            129.8486(34)      1_555  .      1_555  N
  B2        B1        H1            128.7262(35)      1_555  .    103_545  N
  B2        B1        H2             45.8200(13)      1_555  .      1_555  N
  B1        B2        B1            131.9022(33)      1_555  .     -4_665  N
  B1        B2        B1             98.2697(19)      1_555  .    -10_565  N
  B1        B2        B1             96.5737(25)      1_555  .    106_565  N
  B1        B2        B2            146.2300(21)      1_555  .     -4_665  N
  B1        B2        B2            126.0011(10)      1_555  .    -10_565  N
  B1        B2        B2             36.0318(10)      1_555  .    103_545  N
  B1        B2        H1             27.4898(16)      1_555  .      1_555  N
  B1        B2        H1             28.0257(17)      1_555  .    103_545  N
  B1        B2        H2            105.2508(35)      1_555  .      1_555  N
  B1        B2        H2            133.9093(15)      1_555  .    -10_565  N
  H2        K         H2             114.7826(5)      1_555  .      2_555  N
  H2        K         H2            136.3156(32)      1_555  .      4_556  N
  H2        K         H2             86.0313(26)      1_555  .      5_655  N
  H2        K         H2            56.11010(20)      1_555  .      7_656  N
  H2        K         H2             93.9687(20)      1_555  .      8_665  N
  H2        K         H2            149.4942(22)      1_555  .     10_656  N
  H2        K         H2                   180.0      1_555  .     -1_666  N
 
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
  K    0.000    0.000
 8.21860 12.7949 7.43980 0.77480 1.05190 213.187 0.86590 41.6841 1.42280 
  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
  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
 
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.99
_diffrn_radiation_wavelength           0.45236
_diffrn_measurement_device_type        synchrotron
_diffrn_ambient_temperature           450
_pd_proc_ls_prof_R_factor              0.0185
_pd_proc_ls_prof_wR_factor             0.0261
_pd_proc_ls_prof_wR_expected           0.0228
_refine_ls_R_Fsqd_factor               0.10202
_refine_ls_shift/su_max                0.04
_refine_ls_shift/su_mean               0.02
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           7
_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_info_datetime                 2019-03-27T14:53:04
_pd_calc_method                        "Rietveld Refinement"
_pd_meas_2theta_range_min              0.36
_pd_meas_2theta_range_max              18.6027
_pd_meas_2theta_range_inc              0.0073
_pd_proc_2theta_range_min              0.36585
_pd_proc_2theta_range_max              18.60855
_pd_proc_2theta_range_inc              0.0073
_pd_meas_number_of_points              2500
_pd_proc_number_of_points              2500
_reflns_number_total                   30
_reflns_limit_h_min                    1
_reflns_limit_h_max                    7
_reflns_limit_k_min                    0
_reflns_limit_k_max                    5
_reflns_limit_l_min                    0
_reflns_limit_l_max                    4
_reflns_d_resolution_high              1.408
_reflns_d_resolution_low               5.860
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
