#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/07/7210709.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_7210709
loop_
_publ_author_name
'Wang, Xi-Jia'
'Zhang, Jian-Han'
'Song, Jun-Ling'
'Kong, Fang'
'Mao, Jiang-Gao'
_publ_section_title
;
 Syntheses, crystal structures of a series of novel alkali metal or
 alkaline earth metal phosphites
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2519
_journal_paper_doi               10.1039/c3ce26885c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'H2 Cs In O6 P2'
_chemical_formula_sum            'Cs H2 In O6 P2'
_chemical_formula_weight         407.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   5.494(3)
_cell_length_b                   5.494(3)
_cell_length_c                   19.823(14)
_cell_measurement_reflns_used    594
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4391
_cell_measurement_theta_min      3.0830
_cell_volume                     518.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            1486
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    9.046
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.119
_refine_diff_density_min         -2.005
_refine_diff_density_rms         0.338
_refine_ls_extinction_coef       0.0022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0227P)²+31.3487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                179
_reflns_number_total             179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26885c.cif
_cod_data_source_block           CsInH2P2O6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        518.2(6)
_cod_original_sg_symbol_H-M      R-3m
_cod_original_formula_sum        'H2 Cs In O6 P2'
_cod_database_code               7210709
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cs1 Cs 0.0000 0.0000 0.0000 0.0412(6) Uani 1 12 d S
In1 In 0.3333 0.6667 0.1667 0.0139(5) Uani 1 12 d S
P1 P 0.6667 0.3333 0.1232(2) 0.0120(10) Uani 0.748(9) 6 d SP
P1' P 0.6667 0.3333 0.0853(8) 0.0120(10) Uani 0.252(9) 6 d SP
O1 O 0.5129(6) 0.4871(6) 0.1018(3) 0.0214(12) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
O1 Cs1 O1 180.00(14) 19 .
O1 Cs1 O1 43.62(18) 19 20_455
O1 Cs1 O1 136.38(18) . 20_455
O1 Cs1 O1 51.42(19) 19 21_545
O1 Cs1 O1 128.58(19) . 21_545
O1 Cs1 O1 88.56(10) 20_455 21_545
O1 Cs1 O1 128.58(19) 19 3_565
O1 Cs1 O1 51.42(19) . 3_565
O1 Cs1 O1 91.44(10) 20_455 3_565
O1 Cs1 O1 180.0(3) 21_545 3_565
O1 Cs1 O1 136.38(18) 19 2_655
O1 Cs1 O1 43.62(18) . 2_655
O1 Cs1 O1 180.0(2) 20_455 2_655
O1 Cs1 O1 91.44(10) 21_545 2_655
O1 Cs1 O1 88.56(10) 3_565 2_655
O1 Cs1 O1 72.71(14) 19 1_445
O1 Cs1 O1 107.29(14) . 1_445
O1 Cs1 O1 91.44(10) 20_455 1_445
O1 Cs1 O1 91.44(10) 21_545 1_445
O1 Cs1 O1 88.56(10) 3_565 1_445
O1 Cs1 O1 88.56(10) 2_655 1_445
O1 Cs1 O1 91.44(10) 19 2
O1 Cs1 O1 88.56(10) . 2
O1 Cs1 O1 72.71(14) 20_455 2
O1 Cs1 O1 136.38(18) 21_545 2
O1 Cs1 O1 43.62(18) 3_565 2
O1 Cs1 O1 107.29(14) 2_655 2
O1 Cs1 O1 51.42(19) 1_445 2
O1 Cs1 O1 107.29(14) 19 19_665
O1 Cs1 O1 72.71(14) . 19_665
O1 Cs1 O1 88.56(10) 20_455 19_665
O1 Cs1 O1 88.56(10) 21_545 19_665
O1 Cs1 O1 91.44(10) 3_565 19_665
O1 Cs1 O1 91.44(10) 2_655 19_665
O1 Cs1 O1 180.00(17) 1_445 19_665
O1 Cs1 O1 128.58(19) 2 19_665
O1 Cs1 O1 88.56(10) 19 20
O1 Cs1 O1 91.44(10) . 20
O1 Cs1 O1 107.29(14) 20_455 20
O1 Cs1 O1 43.62(18) 21_545 20
O1 Cs1 O1 136.38(18) 3_565 20
O1 Cs1 O1 72.71(14) 2_655 20
O1 Cs1 O1 128.58(19) 1_445 20
O1 Cs1 O1 180.00(14) 2 20
O1 Cs1 O1 51.42(19) 19_665 20
O1 Cs1 O1 88.56(10) 19 21
O1 Cs1 O1 91.44(10) . 21
O1 Cs1 O1 51.42(19) 20_455 21
O1 Cs1 O1 107.29(14) 21_545 21
O1 Cs1 O1 72.71(14) 3_565 21
O1 Cs1 O1 128.58(19) 2_655 21
O1 Cs1 O1 136.38(18) 1_445 21
O1 Cs1 O1 91.44(10) 2 21
O1 Cs1 O1 43.62(18) 19_665 21
O1 Cs1 O1 88.56(10) 20 21
O1 Cs1 O1 91.44(10) 19 3
O1 Cs1 O1 88.56(10) . 3
O1 Cs1 O1 128.58(19) 20_455 3
O1 Cs1 O1 72.71(14) 21_545 3
O1 Cs1 O1 107.29(14) 3_565 3
O1 Cs1 O1 51.42(19) 2_655 3
O1 Cs1 O1 43.62(18) 1_445 3
O1 Cs1 O1 88.56(10) 2 3
O1 Cs1 O1 136.38(18) 19_665 3
O1 Cs1 O1 91.44(10) 20 3
O1 Cs1 O1 180.00(15) 21 3
O1 In1 O1 87.6(2) 3_565 2_665
O1 In1 O1 87.6(2) 3_565 .
O1 In1 O1 87.6(2) 2_665 .
O1 In1 O1 179.999(1) 3_565 27
O1 In1 O1 92.4(2) 2_665 27
O1 In1 O1 92.4(2) . 27
O1 In1 O1 92.4(2) 3_565 26_455
O1 In1 O1 180.0 2_665 26_455
O1 In1 O1 92.4(2) . 26_455
O1 In1 O1 87.6(2) 27 26_455
O1 In1 O1 92.4(2) 3_565 25_565
O1 In1 O1 92.4(2) 2_665 25_565
O1 In1 O1 180.0 . 25_565
O1 In1 O1 87.6(2) 27 25_565
O1 In1 O1 87.6(2) 26_455 25_565
O1 In1 Cs1 44.74(8) 3_565 .
O1 In1 Cs1 96.88(15) 2_665 .
O1 In1 Cs1 44.74(8) . .
O1 In1 Cs1 135.27(8) 27 .
O1 In1 Cs1 83.12(15) 26_455 .
O1 In1 Cs1 135.26(8) 25_565 .
O1 In1 Cs1 44.74(8) 3_565 1_565
O1 In1 Cs1 44.74(8) 2_665 1_565
O1 In1 Cs1 96.88(15) . 1_565
O1 In1 Cs1 135.26(8) 27 1_565
O1 In1 Cs1 135.26(7) 26_455 1_565
O1 In1 Cs1 83.12(15) 25_565 1_565
Cs1 In1 Cs1 73.71(4) . 1_565
O1 In1 Cs1 96.88(15) 3_565 1_665
O1 In1 Cs1 44.74(8) 2_665 1_665
O1 In1 Cs1 44.74(8) . 1_665
O1 In1 Cs1 83.12(15) 27 1_665
O1 In1 Cs1 135.27(8) 26_455 1_665
O1 In1 Cs1 135.26(8) 25_565 1_665
Cs1 In1 Cs1 73.71(4) . 1_665
Cs1 In1 Cs1 73.71(4) 1_565 1_665
O1 In1 Cs1 135.26(8) 3_565 7
O1 In1 Cs1 135.26(8) 2_665 7
O1 In1 Cs1 83.12(15) . 7
O1 In1 Cs1 44.74(8) 27 7
O1 In1 Cs1 44.74(7) 26_455 7
O1 In1 Cs1 96.88(15) 25_565 7
Cs1 In1 Cs1 106.29(4) . 7
Cs1 In1 Cs1 180.0 1_565 7
Cs1 In1 Cs1 106.29(4) 1_665 7
O1 In1 Cs1 135.26(8) 3_565 7_565
O1 In1 Cs1 83.12(15) 2_665 7_565
O1 In1 Cs1 135.26(8) . 7_565
O1 In1 Cs1 44.73(8) 27 7_565
O1 In1 Cs1 96.88(15) 26_455 7_565
O1 In1 Cs1 44.73(8) 25_565 7_565
Cs1 In1 Cs1 180.0 . 7_565
Cs1 In1 Cs1 106.29(4) 1_565 7_565
Cs1 In1 Cs1 106.29(4) 1_665 7_565
Cs1 In1 Cs1 73.71(4) 7 7_565
O1 In1 Cs1 83.12(15) 3_565 7_455
O1 In1 Cs1 135.26(8) 2_665 7_455
O1 In1 Cs1 135.26(8) . 7_455
O1 In1 Cs1 96.88(15) 27 7_455
O1 In1 Cs1 44.73(8) 26_455 7_455
O1 In1 Cs1 44.73(8) 25_565 7_455
Cs1 In1 Cs1 106.29(4) . 7_455
Cs1 In1 Cs1 106.29(4) 1_565 7_455
Cs1 In1 Cs1 180.0 1_665 7_455
Cs1 In1 Cs1 73.71(4) 7 7_455
Cs1 In1 Cs1 73.71(4) 7_565 7_455
P1' P1 O1 73.8(3) . 2_655
P1' P1 O1 73.8(3) . 3_665
O1 P1 O1 112.6(2) 2_655 3_665
P1' P1 O1 73.8(3) . .
O1 P1 O1 112.6(2) 2_655 .
O1 P1 O1 112.6(2) 3_665 .
P1' P1 Cs1 52.40(6) . .
O1 P1 Cs1 56.60(15) 2_655 .
O1 P1 Cs1 126.2(3) 3_665 .
O1 P1 Cs1 56.60(15) . .
P1' P1 Cs1 52.40(6) . 1_655
O1 P1 Cs1 56.60(15) 2_655 1_655
O1 P1 Cs1 56.60(15) 3_665 1_655
O1 P1 Cs1 126.2(3) . 1_655
Cs1 P1 Cs1 86.65(9) . 1_655
P1' P1 Cs1 52.40(6) . 1_665
O1 P1 Cs1 126.2(3) 2_655 1_665
O1 P1 Cs1 56.60(15) 3_665 1_665
O1 P1 Cs1 56.60(15) . 1_665
Cs1 P1 Cs1 86.65(9) . 1_665
Cs1 P1 Cs1 86.65(9) 1_655 1_665
P1' P1 Cs1 180.0 . 7
O1 P1 Cs1 106.2(3) 2_655 7
O1 P1 Cs1 106.2(3) 3_665 7
O1 P1 Cs1 106.2(3) . 7
Cs1 P1 Cs1 127.60(6) . 7
Cs1 P1 Cs1 127.60(6) 1_655 7
Cs1 P1 Cs1 127.60(6) 1_665 7
P1 P1' O1 77.4(6) . 3_665
P1 P1' O1 77.4(6) . 2_655
O1 P1' O1 115.4(5) 3_665 2_655
P1 P1' O1 77.4(6) . .
O1 P1' O1 115.4(5) 3_665 .
O1 P1' O1 115.4(5) 2_655 .
P1 P1' Cs1 118.1(2) . 1_655
O1 P1' Cs1 70.9(3) 3_665 1_655
O1 P1' Cs1 70.9(3) 2_655 1_655
O1 P1' Cs1 164.6(9) . 1_655
P1 P1' Cs1 118.1(2) . .
O1 P1' Cs1 164.6(9) 3_665 .
O1 P1' Cs1 70.9(3) 2_655 .
O1 P1' Cs1 70.9(3) . .
Cs1 P1' Cs1 99.7(3) 1_655 .
P1 P1' Cs1 118.1(2) . 1_665
O1 P1' Cs1 70.9(3) 3_665 1_665
O1 P1' Cs1 164.6(9) 2_655 1_665
O1 P1' Cs1 70.9(3) . 1_665
Cs1 P1' Cs1 99.7(3) 1_655 1_665
Cs1 P1' Cs1 99.7(3) . 1_665
P1' O1 P1 28.8(6) . .
P1' O1 In1 155.7(7) . .
P1 O1 In1 126.9(3) . .
P1' O1 Cs1 84.6(4) . .
P1 O1 Cs1 101.50(19) . .
In1 O1 Cs1 109.08(13) . .
P1' O1 Cs1 84.6(4) . 1_665
P1 O1 Cs1 101.50(19) . 1_665
In1 O1 Cs1 109.08(13) . 1_665
Cs1 O1 Cs1 107.29(14) . 1_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 O1 3.411(3) 19
Cs1 O1 3.411(3) .
Cs1 O1 3.411(3) 20_455
Cs1 O1 3.411(3) 21_545
Cs1 O1 3.411(3) 3_565
Cs1 O1 3.411(3) 2_655
Cs1 O1 3.411(3) 1_445
Cs1 O1 3.411(3) 2
Cs1 O1 3.411(3) 19_665
Cs1 O1 3.411(3) 20
Cs1 O1 3.411(3) 21
Cs1 O1 3.411(3) 3
In1 O1 2.138(6) 3_565
In1 O1 2.138(6) 2_665
In1 O1 2.138(6) .
In1 O1 2.138(6) 27
In1 O1 2.138(6) 26_455
In1 O1 2.138(6) 25_565
In1 Cs1 4.580(2) 1_565
In1 Cs1 4.580(2) 1_665
In1 Cs1 4.580(2) 7
In1 Cs1 4.580(2) 7_565
In1 Cs1 4.580(2) 7_455
P1 P1' 0.753(14) .
P1 O1 1.524(6) 2_655
P1 O1 1.524(6) 3_665
P1 O1 1.524(6) .
P1 Cs1 4.004(4) 1_655
P1 Cs1 4.004(4) 1_665
P1 Cs1 4.165(6) 7
P1' O1 1.500(7) 3_665
P1' O1 1.500(7) 2_655
P1' O1 1.500(7) .
P1' Cs1 3.594(8) 1_655
P1' Cs1 3.594(8) 1_665
O1 Cs1 3.411(3) 1_665
