#------------------------------------------------------------------------------
#$Date: 2017-03-05 21:59:09 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193981 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/94/7009405.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_7009405
loop_
_publ_author_name
'Jensen, Torben R.'
'Hazell, Rita G.'
_publ_section_title
;
 New layered caesium zinc hydrogen phosphate, CsZn2.5(HPO4)3·
 2H2O; synthesis, crystal structure and thermal transformation
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2831
_journal_paper_doi               10.1039/b000714p
_journal_year                    2000
_chemical_formula_structural     Cs~Zn~2.5~(HPO~4~)~3~2H~2~O
_chemical_formula_sum            'Cs H7 O14 P3 Zn2.5'
_chemical_formula_weight         620.34
_chemical_name_systematic
;                                  
mono Caesium Zinc tris monoHydrogenPhosphate di hydrate                   
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                111.172(1)
_cell_angle_beta                 111.751(1)
_cell_angle_gamma                97.560(1)
_cell_formula_units_Z            2
_cell_length_a                   8.3918(6)
_cell_length_b                   9.8254(8)
_cell_length_c                   9.9090(7)
_cell_measurement_reflns_used    3963
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.3
_cell_volume                     673.59(9)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics
;                                  
      ORTEP-III (Burnett & Johnson, 1996), KRYSTAL                    

      ATOMS ver. 4.0
      E. Dowty (1997), Program ATOMS 4.0, Shape Software,
      521 Hidden Valley Road, Kingsport, TN 37663, USA
;
_computing_publication_material  KRYSTAL
_computing_structure_refinement  'modified ORFLS(1962), KRYSTAL'
_computing_structure_solution
;                                  
      SIR97 (Cascarano et al., 1996) KRYSTAL                           
;
_diffrn_ambient_temperature      120
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17148
_diffrn_reflns_reduction_process 8574
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         2.3
_exptl_absorpt_coefficient_mu    7.52
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   'multi-scan, SADABS'
_exptl_crystal_colour            colourless'
_exptl_crystal_density_diffrn    3.058
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'triangular fragment'
_exptl_crystal_F_000             588
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .03
_refine_diff_density_max         1.6(2)
_refine_diff_density_min         -0.8(2)
_refine_ls_extinction_coef       18(3)
_refine_ls_extinction_method
;                                  
Type 1 Lorentzian isotropic Becker and Coppens (1974)          
;
_refine_ls_goodness_of_fit_obs   2.238
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2245
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.071
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/{[σcs(F²)+1.03F²]^1/2^-|F|}²'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          2245
_reflns_number_total             2340
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            b000714p.txt
_cod_data_source_block           csps
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 21 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/{[\s~cs~(F^2^)+1.03F^2^]^1/2^-|F|}^2^' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 1/{[\s~cs~(F^2^)+1.03F^2^]^1/2^-|F|}^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:
data name '_geom_bond_atom_site_label_D' replaced with
'_geom_hbond_atom_site_label_D' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_H' replaced with
'_geom_hbond_atom_site_label_H' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_atom_site_label_a' replaced with
'_geom_hbond_atom_site_label_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_distance_DH' replaced with '_geom_hbond_distance_DH'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_HA' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_DA' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_angle_DHA' replaced with '_geom_hbond_angle_DHA' as
specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_site_symmetry_A' replaced with
'_geom_hbond_site_symmetry_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        673.59
_cod_database_code               7009405
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
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
CS -0.02262(5) -0.50150(4) 0.26230(5) 0.0298(4) Uani
ZN1 0.44669(8) -0.16530(7) 0.27435(7) 0.0130(5) Uani
ZN2 -0.07054(8) -0.16935(7) 0.07159(7) 0.0134(5) Uani
ZN3 0.50000 -0.50000 0.50000 0.0174(7) Uani
P1 0.2700(2) -0.0521(2) 0.0318(2) 0.0132(10) Uani
P2 0.3716(2) -0.5157(1) 0.1356(2) 0.0126(10) Uani
P3 0.1866(2) -0.0611(1) 0.4289(2) 0.0122(10) Uani
O1 0.2319(5) 0.1017(4) 0.0695(5) 0.023(3) Uani
O2 0.1217(5) -0.1777(4) 0.0082(5) 0.021(3) Uani
O3 0.4517(5) -0.0307(4) 0.1678(4) 0.019(3) Uani
O4 0.2800(6) -0.1141(5) -0.1331(5) 0.026(3) Uani
O5 0.4197(5) -0.3686(4) 0.1183(4) 0.016(3) Uani
O6 0.3762(5) -0.4827(5) 0.2952(5) 0.022(3) Uani
O7 0.1912(5) -0.6194(4) -0.0075(5) 0.023(3) Uani
O8 0.5226(5) -0.5952(5) 0.1275(5) 0.022(3) Uani
O9 0.3178(5) 0.0968(4) 0.5397(4) 0.020(3) Uani
O10 0.0201(5) -0.0485(4) 0.3048(4) 0.018(3) Uani
O11 0.2653(5) -0.1766(4) 0.3498(5) 0.021(3) Uani
O12 0.1270(5) -0.1311(4) 0.5304(5) 0.022(3) Uani
O13 0.2758(6) -0.6998(5) 0.3985(5) 0.033(3) Uani
O14 0.6484(6) -0.6435(6) 0.4022(5) 0.032(4) Uani
H13a 0.288(7) -0.777(7) 0.422(7) 0.01(1) Uiso
H13b 0.250(17) 0.192(14) 0.282(15) 0.12(5) Uiso
H14a 0.590(12) -0.623(10) 0.308(11) 0.06(3) Uiso
H14b 0.629(12) -0.707(10) 0.430(11) 0.05(3) Uiso
H4 0.348(10) -0.083(9) -0.138(10) 0.03(3) Uiso
H8 0.550(9) -0.607(7) 0.036(8) 0.02(2) Uiso
H12 0.050(11) -0.062(9) 0.582(9) 0.05(2) Uiso
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
O2 CS O7 91.0(1) 2_545 . 2_545 ?
O2 CS O6 83.3(1) 2_545 . . ?
O2 CS O14 121.8(1) 2_545 . 2_646 ?
O2 CS O11 128.0(1) 2_545 . . ?
O2 CS O12 170.26(9) 2_545 . . ?
O2 CS O8 82.5(1) 2_545 . 1_455 ?
O6 CS O7 104.4(1) . . 2_545 ?
O7 CS O14 132.1(1) 2_545 . 2_646 ?
O7 CS O11 69.5(1) 2_545 . . ?
O7 CS O12 84.2(1) 2_545 . . ?
O7 CS O8 70.4(1) 2_545 . 1_455 ?
O6 CS O14 53.3(1) . . 2_646 ?
O6 CS O11 58.0(1) . . . ?
O6 CS O12 89.7(1) . . . ?
O6 CS O8 164.8(1) . . 1_455 ?
O11 CS O14 62.8(1) . . 2_646 ?
O12 CS O14 57.6(1) . . 2_646 ?
O8 CS O14 140.7(1) 1_455 . 2_646 ?
O11 CS O12 42.34(9) . . . ?
O8 CS O11 128.97(9) 1_455 . . ?
O8 CS O12 103.6(1) 1_455 . . ?
O8 CS O12 103.6(1) 1_455 . . ?
O9 ZN1 O11 107.9(2) 2_656 . . ?
O5 ZN1 O11 110.5(2) . . . ?
O3 ZN1 O11 117.1(2) . . . ?
O5 ZN1 O9 106.9(2) . . 2_656 ?
O3 ZN1 O9 108.1(2) . . 2_656 ?
O3 ZN1 O5 105.9(2) . . . ?
O7 ZN2 O10 109.9(2) 2_545 . . ?
O1 ZN2 O7 107.7(2) 2_555 . 2_545 ?
O2 ZN2 O7 105.1(2) . . 2_545 ?
O1 ZN2 O10 117.3(2) 2_555 . . ?
O2 ZN2 O10 112.3(2) . . . ?
O1 ZN2 O2 103.7(2) 2_555 . . ?
O6 ZN3 O13 86.6(2) . . . ?
O6 ZN3 O14 92.6(2) . . . ?
O13 ZN3 O14 90.5(2) . . . ?
O1 P1 O2 113.4(2) . . . ?
O2 P1 O3 110.5(2) . . . ?
O2 P1 O4 104.2(2) . . . ?
O1 P1 O3 109.2(2) . . . ?
O1 P1 O4 110.4(2) . . . ?
O3 P1 O4 108.9(2) . . . ?
O5 P2 O6 112.0(2) . . . ?
O6 P2 O7 113.8(2) . . . ?
O6 P2 O8 106.5(2) . . . ?
O5 P2 O7 107.6(2) . . . ?
O5 P2 O8 107.1(2) . . . ?
O7 P2 O8 109.5(2) . . . ?
O9 P3 O11 114.1(2) . . . ?
O9 P3 O10 108.2(2) . . . ?
O9 P3 O12 109.9(2) . . . ?
O10 P3 O11 112.6(2) . . . ?
O11 P3 O12 102.8(2) . . . ?
O10 P3 O12 109.1(2) . . . ?
O10 P3 O12 109.1(2) . . . ?
ZN2 O1 P1 130.3(2) 2_555 . . ?
ZN2 O2 P1 131.6(2) . . . ?
ZN1 O3 P1 116.0(2) . . . ?
P1 O3 O4 108.6(2) . . 2_655 ?
ZN1 O3 O4 131.5(2) . . 2_655 ?
P1 O4 O3 121.2(3) . . 2_655 ?
ZN1 O5 P2 123.7(2) . . . ?
P2 O5 O8 115.1(2) . . 2_645 ?
ZN1 O5 O8 121.2(2) . . 2_645 ?
ZN3 O6 P2 143.7(3) . . . ?
P2 O6 O13 126.9(2) . . . ?
P2 O6 O14 165.7(3) . . 2_646 ?
ZN3 O6 O13 49.0(1) . . . ?
ZN3 O6 O14 49.3(1) . . 2_646 ?
O13 O6 O14 64.5(2) . . 2_646 ?
ZN2 O7 P2 128.1(2) 2_545 . . ?
P2 O8 O5 114.0(2) . . 2_645 ?
P2 O8 O14 105.7(2) . . . ?
O5 O8 O14 140.3(2) 2_645 . . ?
ZN1 O9 P3 130.2(2) 2_656 . . ?
P3 O9 O13 113.2(2) . . 1_565 ?
ZN1 O9 O13 112.9(2) 2_656 . 1_565 ?
ZN2 O10 P3 121.9(2) . . . ?
P3 O10 O12 107.9(2) . . 2_556 ?
ZN2 O10 O12 129.8(2) . . 2_556 ?
ZN1 O11 P3 134.1(2) . . . ?
P3 O12 O10 111.6(2) . . 2_556 ?
ZN3 O13 O9 117.9(2) . . 1_545 ?
O6 O14 O8 133.2(2) 2_646 . . ?
P1 O1 H13b 111(4) . . . ?
ZN2 O1 H13b 111(4) 2_555 . . ?
P1 O3 H4 107.1(23) . . 2_655 ?
ZN1 O3 H4 133.2(23) . . 2_655 ?
O4 O3 H4 1.7(24) 2_655 . 2_655 ?
P1 O4 H4 120(7) . . . ?
O3 O4 H4 5(8) 2_655 . . ?
P2 O5 H8 114.5(23) . . 2_645 ?
ZN1 O5 H8 121.8(23) . . 2_645 ?
O8 O5 H8 1.5(24) 2_645 . 2_645 ?
P2 O8 H8 115(4) . . . ?
P2 O8 H14a 101.5(28) . . . ?
ZN3 O13 H13b 120(6) . . 1_545 ?
ZN3 O14 H14a 83(5) . . . ?
ZN3 O14 H14b 97(7) . . . ?
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
ZN1 O11 1.936(4) . . ?
ZN1 O9 1.952(4) . 2_656 ?
ZN1 O5 1.956(4) . . ?
ZN1 O3 1.973(4) . . ?
ZN2 O7 1.938(4) . 2_545 ?
ZN2 O10 1.951(4) . . ?
ZN2 O1 1.933(4) . 2_555 ?
ZN2 O2 1.937(4) . . ?
ZN3 O6 1.990(4) . . ?
ZN3 O13 2.146(5) . . ?
ZN3 O14 2.202(4) . . ?
P1 O2 1.516(4) . . ?
P1 O1 1.528(4) . . ?
P1 O3 1.540(4) . . ?
P1 O4 1.563(5) . . ?
P2 O6 1.479(4) . . ?
P2 O5 1.535(4) . . ?
P2 O7 1.517(4) . . ?
P2 O8 1.585(4) . . ?
P3 O9 1.500(4) . . ?
P3 O11 1.508(4) . . ?
P3 O10 1.538(4) . . ?
P3 O12 1.586(4) . . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
CS O2 3.060(4) . 2_545 ?
CS O7 3.122(4) . 2_545 ?
CS O6 3.213(4) . . ?
CS O14 3.257(5) . 2_646 ?
CS O11 3.346(4) . . ?
CS O12 3.350(4) . . ?
CS O8 3.407(4) . 1_455 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O3 0.64(8) 2.06(8) 2.701(6) 173(10) 2_655
O8 H8 O5 0.99(7) 1.58(7) 2.567(5) 176(6) 2_645
O12 H12 O10 1.11(8) 1.60(8) 2.700(5) 167(7) 2_556
O14 H14a O8 0.99(10) 1.80(10) 2.772(6) 168(8) .
O13 H13b O1 1.17(12) 1.91(12) 2.983(6) 151(10) 1_545
O13 H13a O9 0.87(6) 1.97(7) 2.813(6) 161(5) 1_545
