data_1005053
_chemical_name_systematic
;
Nonacalcium octachloride bis(dicarbidoborate)
;
_chemical_formula_structural       'Ca9 Cl8 (B C2)2'
_chemical_formula_sum              'B2 Ca9 Cl8'
_publ_section_title
;
An expected calcium carbido borate chloride:Ca9 Cl8 (B C2)2
;
loop_
_publ_author_name
  'Reckeweg, O'
  'DiSalvo, F J'
  'Meyer, H-J'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_coden_ASTM                ZAACAB
_journal_volume                    625
_journal_year                      1999
_journal_page_first                1408
_journal_page_last                 1410
_cell_length_a                     11.6291(8)
_cell_length_b                     13.4159(10)
_cell_length_c                     12.0862(9)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1885.6
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,y,1/2-z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  Cl1-  -1.000
  C4-   -4.000
  B3+    3.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ca1   Ca2+  16 h 0.17972(8) 0.15165(7) 0.44819(8) 1.  0 d
  Ca2   Ca2+   4 c 0. 0.12027(15) 0.75 1.  0 d
  Ca3   Ca2+   8 f 0. 0.34242(10) 0.59027(12) 1.  0 d
  Ca4   Ca2+   8 g 0.18485(12) 0.38088(11) 0.25 1.  0 d
  Cl1   Cl1-   4 a 0. 0. 0.5 1.  0 d
  Cl2   Cl1-   8 g 0.16034(14) 0.03767(12) 0.25 1.  0 d
  Cl3   Cl1-   8 e 0.65981(15) 0. 0.5 1.  0 d
  Cl4   Cl1-   8 f 0. 0.27586(14) 0.37800(14) 1.  0 d
  Cl5   Cl1-   4 c 0. 0.4877(2) 0.75 1.  0 d
  C1    C4-   16 h 0.1696(4) 0.2328(3) 0.6313(4) 1.  0 d
  B1    B3+    8 g 0.3328(6) 0.2499(5) 0.25 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ca1   0.0118(5) -0.0014(4) 0.0006(4) 0.0098(5) -0.0027(4) 0.0141(5)
  Ca2   0.0089(10) 0. 0. 0.0079(9) 0. 0.0429(13)
  Ca3   0.0108(7) 0. 0. 0.0119(7) 0.0002(6) 0.0191(7)
  Ca4   0.0111(7) 0.0034(6) 0. 0.0126(7) 0. 0.0346(9)
  Cl1   0.0120(11) 0. 0. 0.0157(11) 0.0059(10) 0.0236(13)
  Cl2   0.0168(8) -0.0028(6) 0. 0.0097(7) 0. 0.0127(8)
  Cl3   0.0127(9) 0. 0. 0.0213(9) 0.0157(8) 0.0377(11)
  Cl4   0.0189(9) 0. 0. 0.0236(9) 0.0028(7) 0.0216(9)
  Cl5   0.0158(12) 0. 0. 0.0116(11) 0. 0.0235(12)
  C1    0.008(2) -0.001(2) 0.001(2) 0.008(2) 0.002(2) 0.013(2)
  B1    0.006(4) 0.005(3) 0. 0.008(3) 0. 0.016(4)
_refine_ls_R_factor_all            0.0707