#------------------------------------------------------------------------------
#$Date: 2017-07-06 10:25:55 +0200 (Thu, 06 Jul 2017) $
#$Revision: 198510 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/54/64/1546498.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1546498
loop_
_publ_author_name
'Babel, D.'
'Knoke, G.'
_publ_section_title
;
 Structures of fluorides with caesium. IV. The crystal structure of CsCrF4
 - a novel tetra-fluorometallate type with chain structure
;
_journal_name_full
'Zeitschrift fur anorganische und allgemeine Chemie'
_journal_page_first              151
_journal_page_last               162
_journal_volume                  442
_journal_year                    1978
_chemical_formula_sum            'Cr Cs F4'
_chemical_formula_weight         260.90
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      189
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            3
_cell_length_a                   9.650(5)
_cell_length_b                   9.650(5)
_cell_length_c                   3.857(3)
_cell_volume                     311.1(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    11.346
_exptl_crystal_density_diffrn    4.178
_exptl_crystal_density_meas      4.18
_exptl_crystal_F_000             345
_refine_ls_number_reflns         220
_refine_ls_R_factor_gt           0.023
_refine_ls_wR_factor_gt          0.026
_cod_data_source_file            Z-Anorg-Allg-Chem-1978-442-151-162.cif
_cod_data_source_block           CsCrF4
_cod_original_cell_volume        311.1(5)
_cod_database_code               1546498
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+y,-x,-z
3 -y,x-y,z
4 x,y,-z
5 -x+y,-x,z
6 -y,x-y,-z
7 y,x,z
8 x-y,-y,-z
9 -x,-x+y,z
10 y,x,-z
11 x-y,-y,z
12 -x,-x+y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr 0.0066(8) 0.0076(8) 0.0036(6) 0.0000 0.0000 0.0038(4)
F1 0.017(5) 0.008(4) 0.025(4) 0.0000 0.0000 0.0038(13)
F2 0.035(5) 0.042(6) 0.004(2) 0.0000 0.0000 0.021(3)
F3 0.011(3) 0.016(4) 0.029(3) 0.0000 0.0000 0.003(2)
Cs 0.0227(4) 0.0426(7) 0.0135(3) 0.0000 0.0000 0.0213(4)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr Cr Uani 0.2238(2) 0.00000 0.00000 1.000 0.0058(4) . . . .
F1 F Uani 0.8349(10) 0.00000 0.00000 1.000 0.018(3) . . . .
F2 F Uani 0.2201(12) 0.00000 0.50000 1.000 0.026(3) . . . .
F3 F Uani 0.4365(7) 0.1597(9) 0.00000 1.000 0.0203(19) . . . .
Cs Cs Uani 0.57237(10) 0.00000 0.50000 1.000 0.0241(3) . . . .
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
F2 Cr F3 90.7(2) . . . yes
F2 Cr F2 177.9(5) . . 1_554 yes
F1 Cr F2 89.3(2) 2_665 . . yes
F1 Cr F2 89.3(2) 3_545 . . yes
F2 Cr F3 90.7(2) . . 8_555 yes
F2 Cr F3 90.7(2) 1_554 . . yes
F1 Cr F3 88.5(4) 2_665 . . yes
F1 Cr F3 179.2(3) 3_545 . . yes
F3 Cr F3 92.3(4) . . 8_555 yes
F1 Cr F2 89.3(2) 2_665 . 1_554 yes
F1 Cr F2 89.3(2) 3_545 . 1_554 yes
F2 Cr F3 90.7(2) 1_554 . 8_555 yes
F1 Cr F1 90.7(4) 2_665 . 3_545 yes
F1 Cr F3 179.2(4) 2_665 . 8_555 yes
F1 Cr F3 88.5(4) 3_545 . 8_555 yes
Cr F1 Cr 149.3(6) 2_655 . 3_655 yes
Cr F2 Cr 177.9(7) . . 1_556 yes
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
Cr F2 1.9288(15) . . yes
Cr F3 1.851(8) . . yes
Cr F2 1.9288(15) . 1_554 yes
Cr F1 1.940(10) . 2_665 yes
Cr F1 1.940(7) . 3_545 yes
Cr F3 1.851(10) . 8_555 yes
