#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:31:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180438 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/07/7210708.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_7210708
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 In O6 P2 Rb'
_chemical_formula_sum            'H2 In O6 P2 Rb'
_chemical_formula_weight         360.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           186
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_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            2
_cell_length_a                   5.4770(3)
_cell_length_b                   5.4770(3)
_cell_length_c                   13.0083(12)
_cell_measurement_reflns_used    1064
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4160
_cell_measurement_theta_min      3.1321
_cell_volume                     337.94(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2380
_diffrn_reflns_theta_full        27.32
_diffrn_reflns_theta_max         27.32
_diffrn_reflns_theta_min         4.30
_exptl_absorpt_coefficient_mu    11.095
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7801
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.496
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_coef       0.030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         328
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0356P)²+3.9826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                327
_reflns_number_total             328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26885c.cif
_cod_data_source_block           RbInH2P2O6
_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_sg_symbol_H-M      P6(3)mc
_cod_database_code               7210708
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
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
Rb1 Rb 0.3333 0.6667 0.81454(12) 0.0220(5) Uani 1 6 d S
In1 In -0.3333 0.3333 1.020370(16) 0.0119(4) Uani 1 6 d S
P1 P 0.3333 0.6667 1.1469(3) 0.0130(10) Uani 1 6 d S
P2 P 0.0000 1.0000 0.9592(3) 0.0127(8) Uani 1 6 d S
O1 O -0.1513(6) 0.6974(12) 0.9217(5) 0.0152(13) Uani 1 2 d SU
O2 O 0.0253(16) 0.5127(8) 1.1176(6) 0.0273(16) Uani 1 2 d SU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Rb Rb -0.9393 2.9676 '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
O2 Rb1 O2 57.3(2) 4_564 6_664
O2 Rb1 O2 57.3(2) 4_564 5_554
O2 Rb1 O2 57.3(2) 6_664 5_554
O2 Rb1 O1 110.56(11) 4_564 2_675
O2 Rb1 O1 87.93(17) 6_664 2_675
O2 Rb1 O1 144.79(15) 5_554 2_675
O2 Rb1 O1 87.93(17) 4_564 3_455
O2 Rb1 O1 144.79(15) 6_664 3_455
O2 Rb1 O1 110.56(11) 5_554 3_455
O1 Rb1 O1 101.08(14) 2_675 3_455
O2 Rb1 O1 144.79(15) 4_564 1_655
O2 Rb1 O1 110.56(11) 6_664 1_655
O2 Rb1 O1 87.93(17) 5_554 1_655
O1 Rb1 O1 101.08(14) 2_675 1_655
O1 Rb1 O1 101.08(14) 3_455 1_655
O2 Rb1 O1 144.79(15) 4_564 3_565
O2 Rb1 O1 87.93(17) 6_664 3_565
O2 Rb1 O1 110.56(11) 5_554 3_565
O1 Rb1 O1 58.2(2) 2_675 3_565
O1 Rb1 O1 125.8(2) 3_455 3_565
O1 Rb1 O1 47.7(2) 1_655 3_565
O2 Rb1 O1 87.93(17) 4_564 .
O2 Rb1 O1 110.56(11) 6_664 .
O2 Rb1 O1 144.79(15) 5_554 .
O1 Rb1 O1 47.7(2) 2_675 .
O1 Rb1 O1 58.2(2) 3_455 .
O1 Rb1 O1 125.8(2) 1_655 .
O1 Rb1 O1 101.08(14) 3_565 .
O2 Rb1 O1 110.56(11) 4_564 2_665
O2 Rb1 O1 144.79(15) 6_664 2_665
O2 Rb1 O1 87.93(17) 5_554 2_665
O1 Rb1 O1 125.8(2) 2_675 2_665
O1 Rb1 O1 47.7(2) 3_455 2_665
O1 Rb1 O1 58.2(2) 1_655 2_665
O1 Rb1 O1 101.08(14) 3_565 2_665
O1 Rb1 O1 101.08(15) . 2_665
O2 Rb1 P2 100.86(10) 4_564 .
O2 Rb1 P2 100.86(10) 6_664 .
O2 Rb1 P2 154.36(15) 5_554 .
O1 Rb1 P2 23.85(11) 2_675 .
O1 Rb1 P2 78.99(11) 3_455 .
O1 Rb1 P2 114.23(13) 1_655 .
O1 Rb1 P2 78.99(11) 3_565 .
O1 Rb1 P2 23.85(11) . .
O1 Rb1 P2 114.23(13) 2_665 .
O2 Rb1 P2 154.36(16) 4_564 1_655
O2 Rb1 P2 100.86(10) 6_664 1_655
O2 Rb1 P2 100.86(10) 5_554 1_655
O1 Rb1 P2 78.99(11) 2_675 1_655
O1 Rb1 P2 114.23(13) 3_455 1_655
O1 Rb1 P2 23.85(11) 1_655 1_655
O1 Rb1 P2 23.85(11) 3_565 1_655
O1 Rb1 P2 114.23(13) . 1_655
O1 Rb1 P2 78.99(11) 2_665 1_655
P2 Rb1 P2 96.17(8) . 1_655
O2 Rb1 P2 100.86(10) 4_564 1_545
O2 Rb1 P2 154.36(16) 6_664 1_545
O2 Rb1 P2 100.86(10) 5_554 1_545
O1 Rb1 P2 114.23(13) 2_675 1_545
O1 Rb1 P2 23.85(11) 3_455 1_545
O1 Rb1 P2 78.99(11) 1_655 1_545
O1 Rb1 P2 114.23(13) 3_565 1_545
O1 Rb1 P2 78.99(11) . 1_545
O1 Rb1 P2 23.85(11) 2_665 1_545
P2 Rb1 P2 96.17(8) . 1_545
P2 Rb1 P2 96.17(8) 1_655 1_545
O2 In1 O2 88.0(3) . 3_455
O2 In1 O2 88.0(3) . 2_565
O2 In1 O2 88.0(3) 3_455 2_565
O2 In1 O1 91.95(18) . 3_455
O2 In1 O1 91.95(18) 3_455 3_455
O2 In1 O1 180.0(3) 2_565 3_455
O2 In1 O1 180.0(2) . 2_565
O2 In1 O1 91.95(19) 3_455 2_565
O2 In1 O1 91.95(18) 2_565 2_565
O1 In1 O1 88.1(3) 3_455 2_565
O2 In1 O1 91.95(19) . .
O2 In1 O1 180.0(4) 3_455 .
O2 In1 O1 91.95(18) 2_565 .
O1 In1 O1 88.1(3) 3_455 .
O1 In1 O1 88.1(3) 2_565 .
O2 In1 Rb1 53.4(2) . 4_565
O2 In1 Rb1 53.4(2) 3_455 4_565
O2 In1 Rb1 53.4(2) 2_565 4_565
O1 In1 Rb1 126.63(17) 3_455 4_565
O1 In1 Rb1 126.63(17) 2_565 4_565
O1 In1 Rb1 126.63(17) . 4_565
O2 In1 Rb1 133.78(8) . 1_445
O2 In1 Rb1 76.9(2) 3_455 1_445
O2 In1 Rb1 133.78(8) 2_565 1_445
O1 In1 Rb1 46.23(7) 3_455 1_445
O1 In1 Rb1 46.23(7) 2_565 1_445
O1 In1 Rb1 103.12(17) . 1_445
Rb1 In1 Rb1 130.256(17) 4_565 1_445
O2 In1 Rb1 76.9(2) . .
O2 In1 Rb1 133.78(8) 3_455 .
O2 In1 Rb1 133.78(8) 2_565 .
O1 In1 Rb1 46.23(7) 3_455 .
O1 In1 Rb1 103.12(17) 2_565 .
O1 In1 Rb1 46.23(7) . .
Rb1 In1 Rb1 130.256(18) 4_565 .
Rb1 In1 Rb1 82.74(3) 1_445 .
O2 In1 Rb1 133.78(8) . 1_455
O2 In1 Rb1 133.78(8) 3_455 1_455
O2 In1 Rb1 76.9(2) 2_565 1_455
O1 In1 Rb1 103.12(17) 3_455 1_455
O1 In1 Rb1 46.23(7) 2_565 1_455
O1 In1 Rb1 46.23(7) . 1_455
Rb1 In1 Rb1 130.256(17) 4_565 1_455
Rb1 In1 Rb1 82.74(3) 1_445 1_455
Rb1 In1 Rb1 82.74(3) . 1_455
O2 P1 O2 113.9(3) . 3_565
O2 P1 O2 113.9(3) . 2_665
O2 P1 O2 113.9(3) 3_565 2_665
O2 P1 Rb1 122.79(18) . 4_675
O2 P1 Rb1 49.2(3) 3_565 4_675
O2 P1 Rb1 122.79(18) 2_665 4_675
O2 P1 Rb1 49.2(3) . 4_565
O2 P1 Rb1 122.79(18) 3_565 4_565
O2 P1 Rb1 122.79(18) 2_665 4_565
Rb1 P1 Rb1 90.95(8) 4_675 4_565
O2 P1 Rb1 122.79(18) . 4_665
O2 P1 Rb1 122.79(18) 3_565 4_665
O2 P1 Rb1 49.2(3) 2_665 4_665
Rb1 P1 Rb1 90.95(8) 4_675 4_665
Rb1 P1 Rb1 90.95(8) 4_565 4_665
O1 P2 O1 110.1(3) . 2_675
O1 P2 O1 110.1(3) . 3_465
O1 P2 O1 110.1(3) 2_675 3_465
O1 P2 Rb1 55.14(13) . .
O1 P2 Rb1 55.14(13) 2_675 .
O1 P2 Rb1 130.4(3) 3_465 .
O1 P2 Rb1 55.14(13) . 1_455
O1 P2 Rb1 130.4(3) 2_675 1_455
O1 P2 Rb1 55.14(13) 3_465 1_455
Rb1 P2 Rb1 96.17(8) . 1_455
O1 P2 Rb1 130.4(3) . 1_565
O1 P2 Rb1 55.14(13) 2_675 1_565
O1 P2 Rb1 55.14(13) 3_465 1_565
Rb1 P2 Rb1 96.17(8) . 1_565
Rb1 P2 Rb1 96.17(8) 1_455 1_565
P2 O1 In1 124.6(4) . .
P2 O1 Rb1 101.01(16) . 1_455
In1 O1 Rb1 103.43(13) . 1_455
P2 O1 Rb1 101.01(16) . .
In1 O1 Rb1 103.43(13) . .
Rb1 O1 Rb1 125.8(2) 1_455 .
P1 O2 In1 158.0(5) . .
P1 O2 Rb1 109.0(4) . 4_565
In1 O2 Rb1 93.0(3) . 4_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb1 O2 3.075(8) 4_564
Rb1 O2 3.075(8) 6_664
Rb1 O2 3.075(8) 5_554
Rb1 O1 3.076(3) 2_675
Rb1 O1 3.076(3) 3_455
Rb1 O1 3.076(3) 1_655
Rb1 O1 3.076(3) 3_565
Rb1 O1 3.076(3) .
Rb1 O1 3.076(3) 2_665
Rb1 P2 3.680(2) .
Rb1 P2 3.680(2) 1_655
Rb1 P2 3.680(2) 1_545
In1 O2 2.120(7) .
In1 O2 2.120(7) 3_455
In1 O2 2.120(7) 2_565
In1 O1 2.152(6) 3_455
In1 O1 2.152(6) 2_565
In1 O1 2.152(6) .
In1 Rb1 3.8266(17) 4_565
In1 Rb1 4.1435(11) 1_445
In1 Rb1 4.1435(11) 1_455
P1 O2 1.510(8) .
P1 O2 1.510(8) 3_565
P1 O2 1.510(7) 2_665
P1 Rb1 3.841(3) 4_675
P1 Rb1 3.841(3) 4_565
P1 Rb1 3.841(3) 4_665
P2 O1 1.516(6) .
P2 O1 1.516(6) 2_675
P2 O1 1.516(6) 3_465
P2 Rb1 3.680(2) 1_455
P2 Rb1 3.680(2) 1_565
O1 Rb1 3.076(3) 1_455
O2 Rb1 3.075(8) 4_565
