data_2012417
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i21
_journal_page_last  i22
_publ_section_title
;
Calcium caesium silver thiocyanate dihydrate
;
loop_
_publ_author_name
  'N\"attinen, Kalle'
  'G\"une\;s, Minna'
  'Valkonen, Jussi'
_chemical_name_common
;
dicaesium calcium disilver thiocyanate dihydrate
;
_chemical_formula_sum  'C6 H4 Ag2 Ca Cs2 N6 O2 S6'
_chemical_formula_structural  'Cs2 Ca Ag2 (S C N)6(H2 0)2'
_chemical_formula_iupac  'CaCs2[Ag2(SCN)6].2(H2O)'
_chemical_formula_weight  906.15
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.86960(10)
_cell_length_b  19.0910(2)
_cell_length_c  7.74110(10)
_cell_angle_alpha  90.00
_cell_angle_beta  93.3380(10)
_cell_angle_gamma  90.00
_cell_volume  1161.04(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.592
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cs  .24537(4)  .382640(15)  .47667(4)  .05609(11) Uani d . 1 . . Cs
  Ag  .72580(5)  .283818(17)  .51759(5)  .05416(12) Uani d . 1 . . Ag
  Ca  .0000  .5000  .0000  .0419(3) Uani d S 1 . . Ca
  S1  .69567(15)  .41671(5)  .53277(14)  .0459(3) Uani d . 1 . . S
  S2  .94462(14)  .25482(5)  .29024(13)  .0431(2) Uani d . 1 . . S
  S3  .46489(15)  .21714(6)  .59864(15)  .0491(3) Uani d . 1 . . S
  C1  .8123(5)  .44028(19)  .3743(5)  .0391(8) Uani d . 1 . . C
  C2  .9913(5)  .1751(2)  .3620(5)  .0405(9) Uani d . 1 . . C
  C3  .4706(5)  .1525(2)  .4570(5)  .0417(9) Uani d . 1 . . C
  N1  .8973(6)  .4591(2)  .2690(6)  .0672(12) Uani d . 1 . . N
  N2 1.0237(5)  .1192(2)  .4068(6)  .0620(11) Uani d . 1 . . N
  N3  .4720(6)  .1056(2)  .3633(6)  .0623(11) Uani d . 1 . . N
  O  .2849(5)  .4839(2)  .1070(5)  .0572(9) Uani d . 1 . . O
  H1  .336(9)  .461(4)  .044(9)  .09(2) Uiso d . 1 . . H
  H2  .335(8)  .515(3)  .122(8)  .07(2) Uiso 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
  Cs  .05030(17)  .04272(16)  .0739(2)  .00388(12)  -.00835(13)  -.00223(13)
  Ag  .0530(2)  .03568(17)  .0745(3)  -.00441(14)  .01010(17)  -.00121(16)
  Ca  .0456(6)  .0324(5)  .0492(7)  -.0003(5)  .0156(5)  .0114(5)
  S1  .0604(6)  .0301(5)  .0496(6)  -.0031(4)  .0237(5)  -.0016(4)
  S2  .0601(6)  .0352(5)  .0337(5)  -.0037(4)  .0016(4)  .0008(4)
  S3  .0552(6)  .0408(5)  .0526(6)  -.0079(5)  .0142(5)  -.0019(5)
  C1  .043(2)  .0300(18)  .045(2)  .0024(16)  .0068(17)  .0067(16)
  C2  .040(2)  .041(2)  .040(2)  -.0005(17)  .0014(16)  -.0068(17)
  C3  .040(2)  .039(2)  .047(2)  -.0067(17)  .0124(17)  .0068(18)
  N1  .072(3)  .064(3)  .068(3)  -.001(2)  .029(2)  .023(2)
  N2  .064(3)  .039(2)  .082(3)  .0062(18)  -.002(2)  .003(2)
  N3  .069(3)  .052(2)  .068(3)  -.009(2)  .025(2)  -.011(2)
  O  .052(2)  .050(2)  .070(2)  -.0027(17)  .0101(17)  -.0203(18)
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
  Cs N3 4_566 3.401(5) yes
  Cs N1 1_455 3.421(5) yes
  Cs O . 3.483(4) yes
  Cs S1 . 3.6042(12) yes
  Cs C1 3_666 3.609(4) no
  Cs C1 1_455 3.625(4) no
  Cs S2 1_455 3.6389(11) yes
  Cs S3 . 3.6970(12) yes
  Cs N1 3_666 3.811(5) yes
  Cs C2 4_466 3.848(4) no
  Cs N2 4_466 3.848(5) yes
  Cs S1 3_666 3.8599(10) yes
  Ag S3 . 2.5259(11) yes
  Ag S1 . 2.5513(10) yes
  Ag S2 . 2.5927(11) yes
  Ag S2 4_566 2.7461(11) yes
  Ca O 3_565 2.365(4) no
  Ca O . 2.365(4) yes
  Ca N2 2_655 2.397(4) yes
  Ca N2 4_465 2.397(4) no
  Ca N1 3_665 2.407(4) yes
  Ca N1 1_455 2.407(4) no
  Ca H1 . 2.75(7) no
  Ca H2 . 2.76(6) no
  S1 C1 . 1.637(4) no
  S1 Cs 3_666 3.8599(10) no
  S2 C2 . 1.655(4) no
  S2 Ag 4_565 2.7461(11) no
  S2 Cs 1_655 3.6389(11) no
  S3 C3 . 1.653(4) no
  S3 Cs 4_566 3.9706(11) no
  C1 N1 . 1.142(5) no
  C1 Cs 3_666 3.609(4) no
  C1 Cs 1_655 3.625(4) no
  C2 N2 . 1.146(5) no
  C2 Cs 4_665 3.848(4) no
  C3 N3 . 1.153(5) no
  N1 Ca 1_655 2.407(4) no
  N1 Cs 1_655 3.421(5) no
  N1 Cs 3_666 3.811(5) no
  N2 Ca 2_645 2.397(4) no
  N2 Cs 4_665 3.848(5) no
  N3 Cs 4_565 3.401(5) no
  O H1 .  .78(7) yes
  O H2 .  .71(6) yes