#------------------------------------------------------------------------------
#$Date: 2017-04-20 12:05:57 +0300 (Thu, 20 Apr 2017) $
#$Revision: 195621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/24/4032447.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_4032447
loop_
_publ_author_name
'Champarnaud-Mesjard, J. C.'
'Frit, B.'
_publ_section_title
;
 KScF4 : a new ABX4 octahedral cis-trans layered structure
;
_journal_name_full
'European Journal of Solid State Inorganic Chemistry'
_journal_page_first              161
_journal_page_last               170
_journal_volume                  29
_journal_year                    1992
_chemical_formula_moiety         'F4 Sc, K'
_chemical_formula_sum            'F4 K Sc'
_chemical_formula_weight         160.05
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 107.81(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   15.696(4)
_cell_length_b                   4.044(1)
_cell_length_c                   13.273(3)
_cell_volume                     802.1(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.809
_exptl_crystal_density_diffrn    2.65
_exptl_crystal_density_meas      2.60
_exptl_crystal_F_000             608
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1074
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_gt          0.0220
_cod_data_source_file            EJSSIC-1992-29-161-170.cif
_cod_data_source_block           KScF4
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4032447
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,z
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
Sc1 Sc Uani 0.97306(3) 0.00000 0.13857(3) 1.000 0.0098(1) . . . .
Sc2 Sc Uani 0.88217(3) 0.00000 0.38663(3) 1.000 0.0098(1) . . . .
F1 F Uani 0.10180(10) 0.00000 0.21520(10) 1.000 0.0248(5) . . . .
F2 F Uani 0.38550(10) 0.00000 0.3839(2) 1.000 0.0520(8) . . . .
F3 F Uani 0.82400(10) 0.00000 0.49630(10) 1.000 0.0261(5) . . . .
F4 F Uani 0.84170(10) 0.00000 0.07000(10) 1.000 0.0253(5) . . . .
F5 F Uani 0.77020(10) 0.00000 0.27100(10) 1.000 0.0245(5) . . . .
F6 F Uani 0.47160(10) 0.00000 0.1424(2) 1.000 0.0421(7) . . . .
F7 F Uani 0.95490(10) 0.00000 0.28300(10) 1.000 0.0378(6) . . . .
F8 F Uani 0.00000 0.00000 0.00000 1.000 0.0442(10) . . . .
F9 F Uani 0.00000 0.00000 0.50000 1.000 0.0508(12) . . . .
K1 K Uani 0.63946(4) 0.00000 0.36443(5) 1.000 0.0248(2) . . . .
K2 K Uani 0.24338(4) 0.00000 0.13553(5) 1.000 0.0246(2) . . . .
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
F4 Sc1 F7 90.39(8) . . . yes
F1 Sc1 F4 176.39(8) 1_655 . . yes
F4 Sc1 F8 93.46(7) . . 1_655 yes
F4 Sc1 F6 89.62(8) . . 5_545 yes
F4 Sc1 F6 89.62(8) . . 5_555 yes
F1 Sc1 F7 85.99(8) 1_655 . . yes
F7 Sc1 F8 176.15(7) . . 1_655 yes
F6 Sc1 F7 88.29(9) 5_545 . . yes
F6 Sc1 F7 88.29(9) 5_555 . . yes
F1 Sc1 F8 90.16(7) 1_655 . 1_655 yes
F1 Sc1 F6 90.27(8) 1_655 . 5_545 yes
F1 Sc1 F6 90.27(8) 1_655 . 5_555 yes
F6 Sc1 F8 91.73(8) 5_545 . 1_655 yes
F6 Sc1 F8 91.73(8) 5_555 . 1_655 yes
F6 Sc1 F6 176.50(11) 5_545 . 5_555 yes
F3 Sc2 F5 94.18(8) . . . yes
F3 Sc2 F7 174.39(8) . . . yes
F3 Sc2 F9 88.54(7) . . 1_655 yes
F2 Sc2 F3 91.95(8) 5_545 . . yes
F2 Sc2 F3 91.95(8) 5_555 . . yes
F5 Sc2 F7 91.43(8) . . . yes
F5 Sc2 F9 177.28(7) . . 1_655 yes
F2 Sc2 F5 90.45(8) 5_545 . . yes
F2 Sc2 F5 90.45(8) 5_555 . . yes
F7 Sc2 F9 85.85(7) . . 1_655 yes
F2 Sc2 F7 88.00(8) 5_545 . . yes
F2 Sc2 F7 88.00(8) 5_555 . . yes
F2 Sc2 F9 89.45(8) 5_545 . 1_655 yes
F2 Sc2 F9 89.45(8) 5_555 . 1_655 yes
F2 Sc2 F2 175.91(10) 5_545 . 5_555 yes
Sc2 F2 Sc2 175.91(12) 5_445 . 5_455 yes
Sc1 F6 Sc1 176.50(14) 5_445 . 5_455 yes
Sc1 F7 Sc2 155.49(10) . . . yes
Sc1 F8 Sc1 180.00 1_455 . 2_655 yes
Sc2 F9 Sc2 180.00 1_455 . 2_656 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
Sc1 F4 1.9828(17) . . yes
Sc1 F7 2.0225(15) . . yes
Sc1 F1 1.9648(17) . 1_655 yes
Sc1 F8 2.0093(7) . 1_655 yes
Sc1 F6 2.0230(5) . 5_545 yes
Sc1 F6 2.0230(5) . 5_555 yes
Sc2 F3 1.9405(16) . . yes
Sc2 F5 1.9479(16) . . yes
Sc2 F7 2.0385(16) . . yes
Sc2 F9 1.9956(7) . 1_655 yes
Sc2 F2 2.0233(5) . 5_545 yes
Sc2 F2 2.0233(5) . 5_555 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F4 Sc1 F7 Sc2 0.00(5) . . . . no
F5 Sc2 F7 Sc1 0.00(5) . . . . no
