#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:47:26 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/01/7700196.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_7700196
loop_
_publ_author_name
'Jia, Ying-Jie'
'Chen, Yi-Gang'
'Wang, Ting'
'Guo, Yao'
'Guan, Xiao-Fang'
'Zhang, Xian-Ming'
_publ_section_title
;
 KBi(IO₃)₃(OH) and NaBi(IO₃)₄:
 from the centrosymmetric chain to a noncentrosymmetric double layer.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10320
_journal_page_last               10326
_journal_paper_doi               10.1039/c9dt01573f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'Bi H I3 K O10'
_chemical_formula_sum            'Bi H I3 K O10'
_chemical_formula_weight         789.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2018-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-12-12 deposited with the CCDC.    2019-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.6212(10)
_cell_angle_beta                 93.8011(11)
_cell_angle_gamma                109.3178(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2662(4)
_cell_length_b                   8.1678(5)
_cell_length_c                   8.8629(5)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.37
_cell_volume                     481.16(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11548
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         28.264
_diffrn_reflns_theta_min         3.153
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    28.417
_exptl_absorpt_correction_T_max  0.0396
_exptl_absorpt_correction_T_min  0.0189
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.451
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.311
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.0110(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0232P)²+1.9280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2341
_reflns_number_total             2346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01573f2.cif
_cod_data_source_block           KBiI3O10H
_cod_depositor_comments
'Adding full bibliography for 7700195--7700196.cif.'
_cod_database_code               7700196
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1.a Riding coordinates:
 O10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Bi1 Bi 0.37653(2) 0.05345(2) 0.26934(2) 0.01840(7) Uani 1 1 d .
I3 I 0.52571(4) 0.39933(4) 0.66719(3) 0.01764(8) Uani 1 1 d .
I2 I 0.96058(4) 0.25571(4) 0.49357(3) 0.01831(8) Uani 1 1 d .
I1 I 0.77744(4) 0.34479(4) 0.08497(3) 0.01811(8) Uani 1 1 d .
O10 O 0.1528(4) 0.1532(4) 0.2056(3) 0.0146(5) Uani 1 1 d .
H10 H 0.1956 0.2498 0.2756 0.18(6) Uiso 1 1 d R
O9 O 0.1181(5) -0.0824(5) 0.3984(4) 0.0276(7) Uani 1 1 d .
O4 O 0.7685(5) 0.1701(5) 0.3282(4) 0.0251(7) Uani 1 1 d .
O2 O 0.7699(6) 0.4836(5) -0.0462(4) 0.0291(8) Uani 1 1 d .
O8 O 0.4950(6) 0.1826(5) 0.6983(5) 0.0311(8) Uani 1 1 d .
O6 O 0.4475(5) 0.3238(5) 0.4565(4) 0.0242(7) Uani 1 1 d .
O7 O 0.2901(5) 0.4056(5) 0.7197(4) 0.0250(7) Uani 1 1 d .
O3 O 0.5161(5) 0.2316(5) 0.0900(4) 0.0254(7) Uani 1 1 d .
O5 O 0.8850(5) 0.4238(5) 0.6102(4) 0.0269(7) Uani 1 1 d .
O1 O 0.8136(5) 0.1561(5) -0.0441(4) 0.0246(7) Uani 1 1 d .
K1 K 0.17637(15) 0.14325(13) -0.10672(12) 0.0237(2) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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
O10 Bi1 O9 76.69(12) . .
O10 Bi1 O4 137.80(11) . .
O10 Bi1 O8 154.41(12) . 2_656
O10 Bi1 O6 75.63(12) . .
O10 Bi1 O3 76.15(11) . .
O10 Bi1 O1 75.04(12) . 2_655
O10 Bi1 K1 144.97(8) . 2_655
O10 Bi1 K1 43.15(8) . 2
O10 Bi1 K1 44.68(8) . .
O9 Bi1 O4 135.18(12) . .
O9 Bi1 O8 86.70(13) . 2_656
O9 Bi1 O6 89.28(13) . .
O9 Bi1 O3 152.64(12) . .
O9 Bi1 O1 85.37(13) . 2_655
O9 Bi1 K1 127.82(9) . 2_655
O9 Bi1 K1 110.74(9) . .
O9 Bi1 K1 53.37(10) . 2
O4 Bi1 K1 169.52(8) . 2
O4 Bi1 K1 114.01(8) . .
O4 Bi1 K1 45.05(8) . 2_655
O8 Bi1 O4 67.06(12) 2_656 .
O8 Bi1 K1 41.87(9) 2_656 2_655
O8 Bi1 K1 129.21(10) 2_656 .
O8 Bi1 K1 111.25(9) 2_656 2
O6 Bi1 O4 77.91(12) . .
O6 Bi1 O8 124.10(13) . 2_656
O6 Bi1 O3 87.25(12) . .
O6 Bi1 K1 110.21(9) . 2
O6 Bi1 K1 122.95(9) . 2_655
O6 Bi1 K1 104.12(9) . .
O3 Bi1 O4 70.28(11) . .
O3 Bi1 O8 117.42(12) . 2_656
O3 Bi1 K1 102.84(8) . 2
O3 Bi1 K1 44.57(8) . .
O3 Bi1 K1 75.61(8) . 2_655
O1 Bi1 O4 124.80(11) 2_655 .
O1 Bi1 O8 84.44(13) 2_655 2_656
O1 Bi1 O6 150.64(12) 2_655 .
O1 Bi1 O3 84.48(12) 2_655 .
O1 Bi1 K1 51.98(9) 2_655 .
O1 Bi1 K1 82.00(8) 2_655 2_655
O1 Bi1 K1 45.30(8) 2_655 2
K1 Bi1 K1 126.48(3) 2 2_655
K1 Bi1 K1 100.298(19) . 2_655
K1 Bi1 K1 58.34(2) . 2
O8 I3 O6 95.66(17) . .
O8 I3 O7 96.66(17) . .
O8 I3 K1 51.87(13) . 1_556
O6 I3 K1 113.46(12) . 1_556
O7 I3 O6 96.65(16) . .
O7 I3 K1 47.86(11) . 1_556
O9 I2 K1 86.88(12) 2_656 2_655
O4 I2 O9 101.42(17) . 2_656
O4 I2 O5 100.78(17) . .
O4 I2 K1 45.52(12) . 2_655
O5 I2 O9 99.31(16) . 2_656
O5 I2 K1 146.11(12) . 2_655
O2 I1 O3 101.92(17) . .
O2 I1 O1 101.28(16) . .
O2 I1 K1 97.43(12) . 1_655
O2 I1 K1 41.68(12) . 2_665
O3 I1 O1 96.12(16) . .
O3 I1 K1 129.38(12) . 1_655
O3 I1 K1 103.68(11) . 2_665
O1 I1 K1 140.60(12) . 2_665
O1 I1 K1 33.89(11) . 1_655
K1 I1 K1 121.233(16) 2_665 1_655
Bi1 O10 K1 104.33(11) . 2
Bi1 O10 K1 102.50(11) . .
K1 O10 K1 86.24(9) 2 .
Bi1 O9 K1 89.18(11) . 2
I2 O9 Bi1 141.67(19) 2_656 .
I2 O9 K1 113.49(16) 2_656 2
Bi1 O4 K1 96.81(11) . 2_655
I2 O4 Bi1 138.99(18) . .
I2 O4 K1 109.56(15) . 2_655
I1 O2 K1 114.61(16) . 2_665
Bi1 O8 K1 104.34(12) 2_656 1_556
I3 O8 Bi1 152.0(2) . 2_656
I3 O8 K1 99.64(16) . 1_556
I3 O6 Bi1 135.37(18) . .
I3 O7 K1 103.61(15) . 1_556
Bi1 O3 K1 96.86(11) . .
I1 O3 Bi1 126.63(17) . .
I1 O3 K1 135.47(17) . .
Bi1 O1 K1 97.49(11) 2_655 1_655
Bi1 O1 K1 90.40(11) 2_655 2_655
I1 O1 Bi1 132.76(18) . 2_655
I1 O1 K1 114.96(15) . 2_655
I1 O1 K1 124.41(16) . 1_655
K1 O1 K1 80.61(9) 1_655 2_655
I3 K1 K1 176.35(5) 1_554 2
O10 K1 I3 136.07(7) . 1_554
O10 K1 I3 130.05(7) 2 1_554
O10 K1 O10 93.76(9) 2 .
O10 K1 O9 135.59(9) . 2
O10 K1 O9 56.82(9) 2 2
O10 K1 O4 122.15(9) . 2_655
O10 K1 O4 64.61(9) 2 2_655
O10 K1 O2 131.60(11) 2 2_665
O10 K1 O2 73.59(9) . 2_665
O10 K1 O8 116.81(10) 2 1_554
O10 K1 O8 135.08(10) . 1_554
O10 K1 O7 134.33(10) . 1_554
O10 K1 O7 121.66(10) 2 1_554
O10 K1 O3 135.07(10) 2 .
O10 K1 O1 67.65(9) 2 2_655
O10 K1 O1 59.93(9) 2 1_455
O10 K1 O1 56.06(9) . 2_655
O10 K1 K1 46.29(7) . 2
O10 K1 K1 47.48(7) 2 2
O9 K1 I3 81.72(7) 2 1_554
O9 K1 K1 97.53(7) 2 2
O4 K1 I3 81.62(7) 2_655 1_554
O4 K1 O9 77.73(10) 2_655 2
O4 K1 K1 94.73(7) 2_655 2
O2 K1 I3 77.86(7) 2_665 1_554
O2 K1 O9 100.40(11) 2_665 2
O2 K1 O4 159.44(10) 2_665 2_655
O2 K1 O1 128.33(10) 2_665 2_655
O2 K1 K1 105.80(8) 2_665 2
O8 K1 I3 28.49(7) 1_554 1_554
O8 K1 O9 89.33(10) 1_554 2
O8 K1 O4 56.32(10) 1_554 2_655
O8 K1 O2 103.41(11) 1_554 2_665
O8 K1 O1 104.21(10) 1_554 2_655
O8 K1 K1 148.18(8) 1_554 2
O7 K1 I3 28.52(7) 1_554 1_554
O7 K1 O9 65.04(10) 1_554 2
O7 K1 O4 100.12(10) 1_554 2_655
O7 K1 O2 61.52(10) 1_554 2_665
O7 K1 O8 55.59(10) 1_554 1_554
O7 K1 O1 159.56(10) 1_554 2_655
O7 K1 K1 153.68(9) 1_554 2
O3 K1 I3 81.09(7) . 1_554
O3 K1 O10 61.70(9) . .
O3 K1 O9 162.33(10) . 2
O3 K1 O4 95.71(10) . 2_655
O3 K1 O2 79.93(11) . 2_665
O3 K1 O8 73.55(11) . 1_554
O3 K1 O7 100.63(11) . 1_554
O3 K1 O1 129.98(11) . 1_455
O3 K1 O1 67.44(10) . 2_655
O3 K1 K1 99.36(8) . 2
O1 K1 I3 131.08(7) 2_655 1_554
O1 K1 I3 129.41(8) 1_455 1_554
O1 K1 O10 70.97(10) 1_455 .
O1 K1 O9 122.62(10) 2_655 2
O1 K1 O9 65.56(10) 1_455 2
O1 K1 O4 66.14(9) 2_655 2_655
O1 K1 O4 123.80(10) 1_455 2_655
O1 K1 O2 71.87(11) 1_455 2_665
O1 K1 O8 152.31(11) 1_455 1_554
O1 K1 O7 100.91(11) 1_455 1_554
O1 K1 O1 99.39(9) 1_455 2_655
O1 K1 K1 46.54(7) 2_655 2
O1 K1 K1 52.86(8) 1_455 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 O10 2.136(3) .
Bi1 O9 2.342(3) .
Bi1 O4 2.665(3) .
Bi1 O8 2.459(3) 2_656
Bi1 O6 2.356(3) .
Bi1 O3 2.417(3) .
Bi1 O1 2.349(3) 2_655
Bi1 K1 3.8484(11) .
Bi1 K1 4.2842(10) 2_655
Bi1 K1 3.8506(10) 2
I3 O8 1.790(3) .
I3 O6 1.831(3) .
I3 O7 1.817(3) .
I3 K1 3.6992(10) 1_556
I2 O9 1.825(3) 2_656
I2 O4 1.804(3) .
I2 O5 1.805(3) .
I2 K1 4.0330(11) 2_655
I1 O2 1.790(3) .
I1 O3 1.824(3) .
I1 O1 1.830(3) .
I1 K1 4.0464(11) 2_665
I1 K1 4.0843(10) 1_655
O10 K1 2.718(3) 2
O10 K1 2.772(3) .
O9 I2 1.825(3) 2_656
O9 K1 3.091(4) 2
O4 K1 3.053(4) 2_655
O2 K1 2.960(4) 2_665
O8 Bi1 2.459(3) 2_656
O8 K1 2.951(4) 1_556
O7 K1 2.822(4) 1_556
O3 K1 2.720(4) .
O1 Bi1 2.349(3) 2_655
O1 K1 2.761(4) 1_655
O1 K1 3.032(4) 2_655
K1 I3 3.6992(10) 1_554
K1 O10 2.718(3) 2
K1 O9 3.091(4) 2
K1 O4 3.054(4) 2_655
K1 O2 2.960(4) 2_665
K1 O8 2.951(4) 1_554
K1 O7 2.822(4) 1_554
K1 O1 3.032(4) 2_655
K1 O1 2.761(4) 1_455
K1 K1 3.7525(19) 2
