data_1000085
_chemical_name_systematic          'Dirubidium pentachromium fluoride'
_chemical_formula_structural       'Rb2 Cr5 F17'
_chemical_formula_sum              'Cr5 F17 Rb2'
_publ_section_title
;
Crystal structure determination of Rb~2~Cr~5~F~17~
;
loop_
_publ_author_name
  'Laligant, Y'
  'Le Bail, A'
  'Ferey, G'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    26
_journal_year                      1989
_journal_page_first                445
_journal_page_last                 454
_cell_length_a                     7.418(2)
_cell_length_b                     25.670(5)
_cell_length_c                     14.624(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2784.7
_cell_formula_units_Z              8
_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
  Rb1+   1.000
  Cr3+   3.000
  F1-   -1.000
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
  Rb1   Rb1+   8 f 0. 0.2495(1) 0.5306(1) 1.  0 d
  Rb2   Rb1+   4 c 0. 0.2513(2) 0.25 1.  0 d
  Rb3   Rb1+   4 a 0. 0. 0. 1.  0 d
  Cr1   Cr3+  16 h 0.2466(3) 0.3786(1) 0.3794(3) 1.  0 d
  Cr2   Cr3+  16 h 0.2492(3) 0.8753(1) 0.8715(3) 1.  0 d
  Cr3   Cr3+   8 g 0.2495(5) 0.5009(3) 0.25 1.  0 d
  F1    F1-   16 h 0.2072(14) 0.3099(4) 0.4017(7) 1.  0 d
  F2    F1-   16 h 0.2031(14) 0.8072(4) 0.8976(7) 1.  0 d
  F3    F1-   16 h 0.2955(14) 0.4501(4) 0.3430(7) 1.  0 d
  F4    F1-   16 h 0.2870(14) 0.9503(4) 0.8468(7) 1.  0 d
  F5    F1-    8 f 0. 0.3968(5) 0.3921(8) 1.  0 d
  F6    F1-    8 f 0. 0.8890(5) 0.8521(8) 1.  0 d
  F7    F1-    8 f 0. 0.8636(5) 0.3616(8) 1.  0 d
  F8    F1-    8 f 0. 0.3680(5) 0.9020(9) 1.  0 d
  F9    F1-   16 h 0.2919(9) 0.3975(2) 0.4989(8) 1.  0 d
  F10   F1-    8 g 0.2038(18) 0.3637(5) 0.25 1.  0 d
  F11   F1-    8 g 0.2945(18) 0.8591(5) 0.75 1.  0 d
  F12   F1-    4 c 0. 0.4820(7) 0.25 1.  0 d
  F13   F1-    4 c 0. 0.9833(7) 0.75 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
  Rb1   0.0103(6) 0. 0. 0.0132(7) 0.0006(12) 0.0180(6)
  Rb2   0.0282(13) 0. 0. 0.0293(15) 0. 0.0201(11)
  Rb3   0.0323(16) 0. 0. 0.0193(14) 0.0060(15) 0.0274(13)
  Cr1   0.0035(3) -0.0002(4) 0.0005(4) 0.0054(4) -0.0013(4) 0.0028(6)
  Cr2   0.0035(3) -0.0002(4) 0.0005(4) 0.0054(4) -0.0013(4) 0.0028(6)
  Cr3   0.0031(7) -0.0004(8) 0. 0.0055(8) 0. 0.0075(7)
  F1    0.0138(18) -0.0009(15) -0.0014(15) 0.0082(18) 0.0031(16) 0.0171(20)
  F2    0.0138(18) -0.0009(15) -0.0014(15) 0.0082(18) 0.0031(16) 0.0171(20)
  F3    0.0081(18) -0.0028(14) -0.0023(14) 0.0087(16) 0.0039(14) 0.0140(17)
  F4    0.0081(18) -0.0028(14) -0.0023(14) 0.0087(16) 0.0039(14) 0.0140(17)
  F5    0.0051(28) 0. 0. 0.0180(41) -0.0003(37) 0.0129(39)
  F6    0.0051(28) 0. 0. 0.0180(41) -0.0003(37) 0.0129(39)
  F7    0.0050(28) 0. 0. 0.0167(39) -0.0029(43) 0.0173(47)
  F8    0.0050(28) 0. 0. 0.0167(39) -0.0029(43) 0.0173(47)
  F9    0.0140(34) 0. 0.0062(42) 0.0113(27) 0. 0.0056(21)
  F10   0.013(3) -0.0013(40) 0. 0.0124(31) 0. 0.0062(22)
  F11   0.013(3) -0.0013(40) 0. 0.0124(31) 0. 0.0062(22)
  F12   0.0042(34) 0. 0. 0.0093(40) 0. 0.0191(42)
  F13   0.0042(34) 0. 0. 0.0093(40) 0. 0.0191(42)
_refine_ls_R_factor_all            0.056