data_2006462
_journal_name_full   'Acta Crystallographica'
_journal_year   1997
_journal_volume   C53
_journal_page_first   1165
_journal_page_last   1166
_publ_section_title
;
Sr~2~Fe~2~F~10~.H~2~O, the First Hydrated Strontium Iron(III) Fluoride
;
loop_
_publ_author_name
  'Jean-Marc Le Meins'
  'Annie Hemon-Ribaud'
  'Georges Courbion'
_chemical_name_common   'hydrated strontium iron (III) fluoride'
_chemical_formula_sum   'Sr2 Fe2 F10, H2 O'
_chemical_formula_weight   494.93
_symmetry_cell_setting   orthorhombic
_symmetry_space_group_name_H-M   'C m c a '
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y+1/2, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x, -y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, -y+1, z+1/2'
  '-x+1/2, y+1, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x, y-1/2, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x, y, z'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, y, -z-1/2'
  'x+1/2, -y, z-1/2'
  '-x+1/2, y+1/2, z'
_cell_length_a   7.848(2)
_cell_length_b   19.867(4)
_cell_length_c   10.773(3)
_cell_angle_alpha   90.00
_cell_angle_beta   90.00
_cell_angle_gamma   90.00
_cell_volume   1679.7(7)
_cell_formula_units_Z   8
_cell_measurement_temperature   293(2)
_exptl_crystal_density_diffrn   3.914
_diffrn_ambient_temperature   293(2)
_refine_ls_R_factor_obs  .0321
_refine_ls_wR_factor_obs  .0683
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Sr1  .2500  .28088(2)  .2500  .00975(11) Uani d S 1 . Sr
  Sr2 0  .11917(3)  .45274(5)  .00814(10) Uani d S 1 . Sr
  Fe1  .2500  .46627(4)  .2500  .00809(15) Uani d S 1 . Fe
  Fe2 0  .18264(4)  .06392(8)  .0078(2) Uani d S 1 . Fe
  F1  .1994(3)  .39572(11)  .1356(2)  .0137(5) Uani d . 1 . F
  F2  .2403(3)  .18836(11)  .0780(2)  .0144(5) Uani d . 1 . F
  F3  .2919(3)  .03352(11)  .1268(3)  .0189(5) Uani d . 1 . F
  F4 0  .3010(2)  .3880(3)  .0133(7) Uani d S 1 . F
  F5 0  .1800(2)  .2468(4)  .0164(7) Uani d S 1 . F
  F6 0  .4704(2)  .2890(4)  .0156(7) Uani d S 1 . F
  F7 0  .28067(15)  .1019(3)  .0103(6) Uani d S 1 . F
  O1 0  .0841(2)  .0472(4)  .0140(8) Uani d SD 1 . Ox
  H1  .098(3)  .0527(19)  .083(4)  .013 Uiso d D 1 . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Sr1  .0069(2)  .0114(2)  .0109(2)  .000  -.0007(2)  .000
  Sr2  .0068(2)  .0083(2)  .0093(2)  .000  .000  -.0006(2)
  Fe1  .0080(3)  .0066(3)  .0097(4)  .000  -.0013(3)  .000
  Fe2  .0073(3)  .0079(3)  .0082(3)  .000  .000  .0002(3)
  F1  .0144(11)  .0124(9)  .0141(11)  .0008(10)  -.0020(10)  -.0025(9)
  F2  .0077(10)  .0145(10)  .0211(12)  .0013(9)  .0001(11)  -.0032(10)
  F3  .0137(11)  .0166(10)  .0265(14)  -.0024(10)  -.0006(11)  .0107(11)
  F4  .014(2)  .016(2)  .010(2)  .000  .000  -.0024(13)
  F5  .018(2)  .020(2)  .0107(14)  .000  .000  .002(2)
  F6  .0094(15)  .017(2)  .020(2)  .000  .000  -.001(2)
  F7  .0074(14)  .0088(14)  .015(2)  .000  .000  -.0009(13)
  O1  .014(2)  .0054(14)  .023(2)  .000  .000  .003(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Sr1 F4 . 2.494(2) yes
  Sr1 F4 14_556 2.494(2) n
  Sr1 F7 14_556 2.529(2) n
  Sr1 F7 . 2.529(2) yes
  Sr1 F2 . 2.611(2) yes
  Sr1 F2 7_545 2.611(2) n
  Sr1 F1 7_545 2.623(2) n
  Sr1 F1 . 2.623(2) yes
  Sr1 F5 . 2.805(3) yes
  Sr1 F5 14_556 2.805(3) n
  Sr2 F2 7_545 2.480(3) yes
  Sr2 F2 14_456 2.480(3) n
  Sr2 F3 14_456 2.509(2) n
  Sr2 F3 7_545 2.509(2) yes
  Sr2 F5 . 2.527(4) yes
  Sr2 F1 11_566 2.533(3) yes
  Sr2 F1 2 2.533(3) n
  Sr2 F7 2 2.557(3) yes
  Fe1 F1 . 1.908(2) yes
  Fe1 F1 7_545 1.908(2) n
  Fe1 F3 10_566 1.912(2) yes
  Fe1 F3 16 1.912(2) n
  Fe1 F6 14_556 2.0082(10) n
  Fe1 F6 . 2.0082(10) yes
  Fe2 F2 12 1.896(3) n
  Fe2 F2 . 1.896(3) yes
  Fe2 F4 2_554 1.923(4) yes
  Fe2 O1 . 1.965(4) yes
  Fe2 F5 . 1.970(4) yes
  Fe2 F7 . 1.990(3) yes
  F1 Sr2 2_554 2.533(3) ?
  F1 F1 7_545 2.591(5) ?
  F1 F6 . 2.717(4) ?
  F1 F3 16 2.740(3) ?
  F1 F7 . 2.794(3) ?
  F1 F2 13 2.883(3) ?
  F1 F6 14_556 2.903(3) ?
  F1 F4 14_556 3.029(3) ?
  F1 O1 13 3.099(4) ?
  F2 Sr2 14_556 2.480(3) ?
  F2 F5 . 2.624(4) ?
  F2 F7 . 2.643(3) ?
  F2 F5 14_556 2.783(4) ?
  F2 F4 2_554 2.792(4) ?
  F2 O1 . 2.821(4) ?
  F2 F7 13 2.879(3) ?
  F2 F1 13 2.883(3) ?
  F2 F2 13 2.975(5) ?
  F2 F4 14_556 3.049(3) ?
  F3 Fe1 10_556 1.912(2) ?
  F3 Sr2 14_556 2.509(2) ?
  F3 O1 . 2.644(3) ?
  F3 F6 5_545 2.701(4) ?
  F3 F3 7_545 2.735(6) ?
  F3 F1 16_545 2.740(3) ?
  F3 F6 10_556 2.764(3) ?
  F3 F3 4 3.039(6) ?
  F3 H1 . 1.63(2) ?
  F4 Fe2 2 1.923(4) ?
  F4 Sr1 14_456 2.494(2) ?
  F4 F2 11_566 2.792(4) ?
  F4 F2 2 2.792(4) ?
  F4 F7 2 2.818(5) ?
  F4 F5 . 2.844(5) ?
  F4 O1 2 2.855(5) ?
  F4 F1 7_545 3.029(3) ?
  F4 F1 14_456 3.029(3) ?
  F4 F2 14_456 3.049(3) ?
  F4 F2 7_545 3.049(3) ?
  F5 F7 . 2.537(5) ?
  F5 F2 12 2.624(4) ?
  F5 F2 7_545 2.783(4) ?
  F5 F2 14_456 2.783(4) ?
  F5 Sr1 14_456 2.805(3) ?
  F5 O1 . 2.873(6) ?
  F6 Fe1 14_456 2.0082(10) ?
  F6 F3 5_455 2.701(4) ?
  F6 F3 16 2.701(4) ?
  F6 F1 12 2.717(4) ?
  F6 F3 10_566 2.764(3) ?
  F6 F3 3 2.764(3) ?
  F6 O1 10_566 2.867(5) ?
  F6 F1 7_545 2.903(3) ?
  F6 F1 14_456 2.903(3) ?
  F6 O1 2 2.985(6) ?
  F7 Sr1 14_456 2.529(2) ?
  F7 Sr2 2_554 2.557(3) ?
  F7 F2 12 2.643(3) ?
  F7 F1 12 2.794(3) ?
  F7 F4 2_554 2.818(5) ?
  F7 F2 8_455 2.879(3) ?
  F7 F2 13 2.879(3) ?
  O1 F3 12 2.644(3) ?
  O1 F2 12 2.821(4) ?
  O1 F4 2_554 2.855(5) ?
  O1 F6 10_556 2.867(5) ?
  O1 F6 2_554 2.985(6) ?
  O1 F1 8_455 3.099(4) ?
  O1 F1 13 3.099(4) ?
  O1 H1 . 1.07(3) yes