#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:46:36 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281340 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/79/1567997.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_1567997
loop_
_publ_author_name
'Zhang, Xiang-Yu'
'Zhou, Zi-Qi'
'Bao, Wen-Xiu'
'Tang, Hong-Xin'
'Fu, Rui-Biao'
'Ma, Zu-Ju'
'Wu, Xin-Tao'
_publ_section_title
;
 New lead-iodide formates with a strong second-harmonic generation
 response and suitable birefringence obtained by the substitution
 strategy.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              136
_journal_page_last               142
_journal_paper_doi               10.1039/d2sc05216d
_journal_volume                  14
_journal_year                    2022
_chemical_formula_moiety         'C2 H2 I2 O4 Pb Rb2'
_chemical_formula_sum            'C2 H2 I2 O4 Pb Rb2'
_chemical_formula_weight         721.97
_space_group_crystal_system      orthorhombic
_space_group_IT_number           38
_space_group_name_Hall           'A 2 -2'
_space_group_name_H-M_alt        'A m m 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2ck8mv
_audit_creation_date             2022-07-18
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-07-19 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.06620(10)
_cell_length_b                   6.79460(10)
_cell_length_c                   13.7817(3)
_cell_measurement_reflns_used    2382
_cell_measurement_temperature    137(6)
_cell_measurement_theta_max      60.6330
_cell_measurement_theta_min      5.5740
_cell_volume                     568.046(18)
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      137(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00 129.00   0.50    0.07    --   73.84  57.00-120.00  140
  2  ω     93.00 129.00   0.50    0.07    --   73.84  38.00-180.00   72
  3  ω     59.00  87.00   0.50    0.07    --   73.84  38.00-180.00   56
  4  ω     51.00 125.00   0.50    0.07    --   73.84  77.00   0.00  148
  5  ω    -60.00 -20.00   0.50    0.07    --  -75.09  38.00  90.00   80
  6  ω    -91.00 -61.00   0.50    0.07    --  -75.09  57.00  30.00   60
  7  ω   -110.00 -20.00   0.50    0.07    --  -75.09 125.00 120.00  180
  8  ω     20.00  57.00   0.50    0.05    --   -0.62  38.00  30.00   74
  9  ω   -128.00 -89.00   0.50    0.07    --  -75.09 -99.00   0.00   78
 10  ω    -17.00   9.00   0.50    0.05    --   -0.62 -38.00-120.00   52
 11  ω   -147.00 -86.00   0.50    0.07    --  -75.09 -57.00 -60.00  122
 12  ω   -143.00-111.00   0.50    0.07    --  -75.09-125.00 -30.00   64
 13  ω   -137.00-104.00   0.50    0.07    --  -75.09-125.00-150.00   66
 14  ω    -74.00 -33.00   0.50    0.05    --   -0.62 -38.00-120.00   82
 15  ω     38.00  82.00   0.50    0.07    --   73.84 -57.00   0.00   88
 16  ω     59.00 110.00   0.50    0.07    --   73.84-125.00 120.00  102
 17  ω     46.00  98.00   0.50    0.07    --   73.84 -77.00-120.00  104
 18  ω     35.00  96.00   0.50    0.07    --   73.84 -77.00-180.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1611386000
_diffrn_orient_matrix_UB_12      -0.0553361000
_diffrn_orient_matrix_UB_13      0.0605818000
_diffrn_orient_matrix_UB_21      0.0331923000
_diffrn_orient_matrix_UB_22      0.1624215000
_diffrn_orient_matrix_UB_23      0.0530755000
_diffrn_orient_matrix_UB_31      -0.1474878000
_diffrn_orient_matrix_UB_32      0.0969501000
_diffrn_orient_matrix_UB_33      -0.0542250000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2207
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        51.928
_diffrn_reflns_theta_max         51.928
_diffrn_reflns_theta_min         5.582
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    55.500
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.221
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details
;
 Flack x determined using 265 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(11)
_refine_ls_extinction_coef       0.00065(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         571
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0188P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0421
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                569
_reflns_number_total             571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc05216d2.cif
_cod_data_source_block           zxy_184_autored
_cod_depositor_comments
'Adding full bibliography for 1567997--1567998.cif.'
_cod_database_code               1567997
_shelx_shelxl_version_number     2018/3
_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 Aromatic/amide H refined with riding coordinates:
 C1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.787
_oxdiff_exptl_absorpt_empirical_full_min 0.479
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z'
'-x, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.500000 0.500000 0.42812(3) 0.0302(3) Uani 1 4 d S T P . .
I1 I 1.500000 1.000000 0.33536(8) 0.0305(3) Uani 1 4 d S T P . .
I2 I 0.000000 0.500000 0.32236(12) 0.0429(4) Uani 1 4 d S T P . .
Rb1 Rb 1.000000 1.000000 0.48777(18) 0.0366(5) Uani 1 4 d S T P . .
Rb2 Rb 1.000000 0.500000 0.67764(16) 0.0346(5) Uani 1 4 d S T P . .
O1 O 0.6816(11) 0.7179(9) 0.5605(6) 0.0386(15) Uani 1 1 d . . . . .
C1 C 0.500000 0.7605(19) 0.5969(9) 0.033(4) Uani 1 2 d S T P . .
H1 H 0.499999 0.830505 0.656609 0.040 Uiso 1 2 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.4950 6.8412 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.6884 1.2581 '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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2SC05216D 2022
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
_geom_angle_publ_flag
I2 Pb1 I2 128.67(5) . 1_655 ?
O1 Pb1 I2 133.40(14) 4_655 1_655 ?
O1 Pb1 I2 85.53(16) 4_655 . ?
O1 Pb1 I2 133.40(14) 3_565 . ?
O1 Pb1 I2 133.40(14) 2_665 1_655 ?
O1 Pb1 I2 85.53(16) . 1_655 ?
O1 Pb1 I2 85.53(16) 2_665 . ?
O1 Pb1 I2 133.40(14) . . ?
O1 Pb1 I2 85.53(16) 3_565 1_655 ?
O1 Pb1 O1 50.2(3) 4_655 . ?
O1 Pb1 O1 69.6(3) 4_655 2_665 ?
O1 Pb1 O1 90.6(3) 2_665 . ?
O1 Pb1 O1 50.2(3) 3_565 2_665 ?
O1 Pb1 O1 69.6(3) 3_565 . ?
O1 Pb1 O1 90.6(3) 4_655 3_565 ?
Rb1 I1 Rb1 110.60(7) 4_755 1_655 ?
Rb1 I1 Rb1 0.0 4_755 . ?
Rb1 I1 Rb1 0.0 3_575 2_775 ?
Rb1 I1 Rb1 110.60(7) . 1_655 ?
Rb1 I1 Rb1 0.0 . 2_775 ?
Rb1 I1 Rb1 0.0 4_755 3_575 ?
Rb1 I1 Rb1 0.0 . 3_575 ?
Rb1 I1 Rb1 0.0 4_755 2_775 ?
Rb1 I1 Rb1 110.60(7) 3_575 1_655 ?
Rb1 I1 Rb1 110.60(7) 2_775 1_655 ?
Rb1 I1 Rb2 179.08(5) 4_755 5_654 ?
Rb1 I1 Rb2 179.08(5) 3_575 5_654 ?
Rb1 I1 Rb2 70.33(4) 1_655 5_654 ?
Rb1 I1 Rb2 70.33(4) 4_755 6_764 ?
Rb1 I1 Rb2 179.08(5) 2_775 5_654 ?
Rb1 I1 Rb2 70.33(4) 2_775 6_764 ?
Rb1 I1 Rb2 179.08(5) 1_655 5_554 ?
Rb1 I1 Rb2 70.33(4) 4_755 5_554 ?
Rb1 I1 Rb2 70.33(4) 2_775 8_754 ?
Rb1 I1 Rb2 70.33(4) . 6_764 ?
Rb1 I1 Rb2 70.33(4) 3_575 7_564 ?
Rb1 I1 Rb2 70.33(4) 3_575 8_754 ?
Rb1 I1 Rb2 70.33(4) 2_775 5_554 ?
Rb1 I1 Rb2 70.33(4) . 7_564 ?
Rb1 I1 Rb2 70.33(4) 4_755 8_754 ?
Rb1 I1 Rb2 70.33(4) . 8_754 ?
Rb1 I1 Rb2 70.33(4) 3_575 6_764 ?
Rb1 I1 Rb2 70.33(4) 3_575 5_554 ?
Rb1 I1 Rb2 179.08(5) 1_655 8_754 ?
Rb1 I1 Rb2 70.33(4) 4_755 7_564 ?
Rb1 I1 Rb2 179.08(5) 1_655 6_764 ?
Rb1 I1 Rb2 179.08(5) . 5_654 ?
Rb1 I1 Rb2 70.33(4) 2_775 7_564 ?
Rb1 I1 Rb2 179.08(5) 1_655 7_564 ?
Rb1 I1 Rb2 70.33(4) . 5_554 ?
Rb2 I1 Rb2 0.0 5_554 8_754 ?
Rb2 I1 Rb2 0.0 6_764 7_564 ?
Rb2 I1 Rb2 108.75(6) 5_654 8_754 ?
Rb2 I1 Rb2 108.75(6) 5_654 5_554 ?
Rb2 I1 Rb2 0.0 8_754 7_564 ?
Rb2 I1 Rb2 0.0 5_554 7_564 ?
Rb2 I1 Rb2 108.75(6) 5_654 6_764 ?
Rb2 I1 Rb2 108.75(6) 5_654 7_564 ?
Rb2 I1 Rb2 0.0 6_764 8_754 ?
Rb2 I1 Rb2 0.0 6_764 5_554 ?
Pb1 I2 Pb1 128.67(5) . 1_455 ?
Pb1 I2 Rb1 76.03(3) 1_455 1_455 ?
Pb1 I2 Rb1 76.03(3) . 1_445 ?
Pb1 I2 Rb1 76.03(3) . 1_455 ?
Pb1 I2 Rb1 76.03(3) 1_455 1_445 ?
Pb1 I2 Rb2 102.667(13) . 5_454 ?
Pb1 I2 Rb2 102.667(13) 1_455 5_444 ?
Pb1 I2 Rb2 102.667(12) . 5_444 ?
Pb1 I2 Rb2 102.667(13) 1_455 5_454 ?
Rb1 I2 Rb1 112.28(8) 1_455 1_445 ?
Rb2 I2 Rb1 176.55(6) 5_454 1_445 ?
Rb2 I2 Rb1 64.28(4) 5_444 1_445 ?
Rb2 I2 Rb1 64.28(4) 5_454 1_455 ?
Rb2 I2 Rb1 176.55(6) 5_444 1_455 ?
Rb2 I2 Rb2 119.17(6) 5_444 5_454 ?
I1 Rb1 I1 110.60(7) . 1_455 ?
I1 Rb1 I2 71.51(3) 1_455 1_655 ?
I1 Rb1 I2 71.51(3) 1_455 1_665 ?
I1 Rb1 I2 71.51(3) . 1_665 ?
I1 Rb1 I2 71.51(3) . 1_655 ?
I1 Rb1 Rb2 110.329(14) 1_455 . ?
I1 Rb1 Rb2 110.329(14) . . ?
I2 Rb1 I2 112.28(7) 1_655 1_665 ?
I2 Rb1 Rb2 71.47(3) 1_655 . ?
I2 Rb1 Rb2 176.26(7) 1_665 . ?
Rb1 Rb1 I1 0(10) 3_575 1_455 ?
Rb1 Rb1 I1 0(10) 4_755 1_455 ?
Rb1 Rb1 I1 0(10) 2_775 1_455 ?
Rb1 Rb1 I1 0(10) 4_755 . ?
Rb1 Rb1 I1 0(10) 2_775 . ?
Rb1 Rb1 I1 0(10) 3_575 . ?
Rb1 Rb1 I2 0(10) 2_775 1_665 ?
Rb1 Rb1 I2 0(10) 4_755 1_655 ?
Rb1 Rb1 I2 0(10) 3_575 1_665 ?
Rb1 Rb1 I2 0(10) 4_755 1_665 ?
Rb1 Rb1 I2 0(10) 2_775 1_655 ?
Rb1 Rb1 I2 0(10) 3_575 1_655 ?
Rb1 Rb1 Rb1 0(10) 2_775 3_575 ?
Rb1 Rb1 Rb1 0(10) 4_755 2_775 ?
Rb1 Rb1 Rb1 0(10) 4_755 3_575 ?
Rb1 Rb1 Rb2 0(10) 2_775 . ?
Rb1 Rb1 Rb2 0(10) 3_575 . ?
Rb1 Rb1 Rb2 0(10) 4_755 . ?
Rb1 Rb1 O1 0(10) 4_755 . ?
Rb1 Rb1 O1 0(10) 3_575 2_775 ?
Rb1 Rb1 O1 0(10) 3_575 . ?
Rb1 Rb1 O1 0(10) 2_775 3_575 ?
Rb1 Rb1 O1 0(10) 3_575 3_575 ?
Rb1 Rb1 O1 0(10) 2_775 4_755 ?
Rb1 Rb1 O1 0(10) 4_755 2_775 ?
Rb1 Rb1 O1 0(10) 3_575 4_755 ?
Rb1 Rb1 O1 0(10) 4_755 3_575 ?
Rb1 Rb1 O1 0(10) 2_775 2_775 ?
Rb1 Rb1 O1 0(10) 4_755 4_755 ?
Rb1 Rb1 O1 0(10) 2_775 . ?
O1 Rb1 I1 138.11(14) 4_755 1_455 ?
O1 Rb1 I1 69.47(15) 4_755 . ?
O1 Rb1 I1 138.11(14) 3_575 . ?
O1 Rb1 I1 69.47(15) . 1_455 ?
O1 Rb1 I1 69.47(15) 2_775 . ?
O1 Rb1 I1 138.11(14) 2_775 1_455 ?
O1 Rb1 I1 138.11(14) . . ?
O1 Rb1 I1 69.47(15) 3_575 1_455 ?
O1 Rb1 I2 137.86(13) 3_575 1_655 ?
O1 Rb1 I2 69.14(15) 4_755 1_655 ?
O1 Rb1 I2 69.14(15) 2_775 1_665 ?
O1 Rb1 I2 137.86(13) 2_775 1_655 ?
O1 Rb1 I2 137.86(13) . 1_665 ?
O1 Rb1 I2 69.14(15) . 1_655 ?
O1 Rb1 I2 137.86(13) 4_755 1_665 ?
O1 Rb1 I2 69.14(15) 3_575 1_665 ?
O1 Rb1 Rb2 108.21(16) 2_775 . ?
O1 Rb1 Rb2 42.73(14) 4_755 . ?
O1 Rb1 Rb2 108.21(16) 3_575 . ?
O1 Rb1 Rb2 42.73(14) . . ?
O1 Rb1 O1 82.7(3) 3_575 . ?
O1 Rb1 O1 139.5(3) 2_775 . ?
O1 Rb1 O1 82.7(3) 2_775 4_755 ?
O1 Rb1 O1 83.5(3) 2_775 3_575 ?
O1 Rb1 O1 139.5(3) 3_575 4_755 ?
O1 Rb1 O1 83.5(3) 4_755 . ?
I1 Rb2 I1 108.75(6) 5_545 5_445 ?
Rb2 Rb2 I1 0(10) 2_765 5_445 ?
Rb2 Rb2 I1 0(10) 2_765 5_545 ?
Rb2 Rb2 I1 0(10) 3_565 5_445 ?
Rb2 Rb2 I1 0(10) 4_755 5_445 ?
Rb2 Rb2 I1 0(10) 3_565 5_545 ?
Rb2 Rb2 I1 0(10) 4_755 5_545 ?
Rb2 Rb2 Rb2 0(10) 2_765 3_565 ?
Rb2 Rb2 Rb2 0(10) 4_755 3_565 ?
Rb2 Rb2 Rb2 0(10) 4_755 2_765 ?
Rb2 Rb2 O1 0(10) 3_565 4_755 ?
Rb2 Rb2 O1 0(10) 3_565 2_765 ?
Rb2 Rb2 O1 0(10) 3_565 3_565 ?
Rb2 Rb2 O1 0(10) 2_765 3_565 ?
Rb2 Rb2 O1 0(10) 2_765 . ?
Rb2 Rb2 O1 0(10) 2_765 4_755 ?
Rb2 Rb2 O1 0(10) 2_765 2_765 ?
Rb2 Rb2 O1 0(10) 3_565 . ?
Rb2 Rb2 O1 0(10) 4_755 2_765 ?
Rb2 Rb2 O1 0(10) 4_755 3_565 ?
Rb2 Rb2 O1 0(10) 4_755 4_755 ?
Rb2 Rb2 O1 0(10) 4_755 . ?
Rb2 Rb2 C1 0(10) 4_755 2_665 ?
Rb2 Rb2 C1 0(10) 2_765 2_665 ?
Rb2 Rb2 C1 0(10) 3_565 1_655 ?
Rb2 Rb2 C1 0(10) 2_765 2_765 ?
Rb2 Rb2 C1 0(10) 3_565 2_765 ?
Rb2 Rb2 C1 0(10) 4_755 2_765 ?
Rb2 Rb2 C1 0(10) 3_565 2_665 ?
Rb2 Rb2 C1 0(10) 4_755 1_655 ?
Rb2 Rb2 C1 0(10) 2_765 1_655 ?
O1 Rb2 I1 77.54(15) 4_755 5_545 ?
O1 Rb2 I1 77.54(15) 2_765 5_545 ?
O1 Rb2 I1 149.27(12) 4_755 5_445 ?
O1 Rb2 I1 77.54(15) 3_565 5_445 ?
O1 Rb2 I1 149.27(13) . 5_545 ?
O1 Rb2 I1 77.54(15) . 5_445 ?
O1 Rb2 I1 149.27(13) 2_765 5_445 ?
O1 Rb2 I1 149.27(12) 3_565 5_545 ?
O1 Rb2 O1 60.9(3) 4_755 2_765 ?
O1 Rb2 O1 112.9(3) 3_565 4_755 ?
O1 Rb2 O1 60.9(3) . 3_565 ?
O1 Rb2 O1 82.8(3) 3_565 2_765 ?
O1 Rb2 O1 112.9(3) . 2_765 ?
O1 Rb2 O1 82.8(3) . 4_755 ?
O1 Rb2 C1 62.1(2) 4_755 2_765 ?
O1 Rb2 C1 97.7(2) 2_765 2_665 ?
O1 Rb2 C1 128.4(3) 4_755 2_665 ?
O1 Rb2 C1 128.4(3) 3_565 1_655 ?
O1 Rb2 C1 62.1(2) 2_765 1_655 ?
O1 Rb2 C1 17.2(2) 2_765 2_765 ?
O1 Rb2 C1 97.7(2) 3_565 2_765 ?
O1 Rb2 C1 128.4(3) . 2_765 ?
O1 Rb2 C1 62.1(2) . 2_665 ?
O1 Rb2 C1 17.2(2) 4_755 1_655 ?
O1 Rb2 C1 17.2(2) 3_565 2_665 ?
O1 Rb2 C1 97.7(2) . 1_655 ?
C1 Rb2 I1 147.7(2) 2_665 5_545 ?
C1 Rb2 I1 147.7(2) 1_655 5_445 ?
C1 Rb2 I1 147.7(2) 2_765 5_445 ?
C1 Rb2 I1 60.44(17) 2_665 5_445 ?
C1 Rb2 I1 60.44(17) 1_655 5_545 ?
C1 Rb2 I1 60.44(17) 2_765 5_545 ?
C1 Rb2 C1 110.8(3) 2_665 2_765 ?
C1 Rb2 C1 144.8(4) 2_665 1_655 ?
C1 Rb2 C1 57.4(4) 1_655 2_765 ?
Pb1 O1 Rb1 114.6(3) . 2_775 ?
Pb1 O1 Rb1 114.6(3) . 4_755 ?
Pb1 O1 Rb1 114.6(3) . . ?
Pb1 O1 Rb1 114.6(3) . 3_575 ?
Pb1 O1 Rb2 112.3(2) . . ?
Pb1 O1 Rb2 112.3(2) . 3_565 ?
Pb1 O1 Rb2 112.3(2) . 2_765 ?
Pb1 O1 Rb2 112.3(2) . 4_755 ?
Rb1 O1 Rb1 0.00(9) . 3_575 ?
Rb1 O1 Rb1 0.00(9) 4_755 2_775 ?
Rb1 O1 Rb1 0.00(9) 4_755 3_575 ?
Rb1 O1 Rb1 0.00(9) 4_755 . ?
Rb1 O1 Rb1 0.00(9) 2_775 . ?
Rb1 O1 Rb1 0.00(9) 2_775 3_575 ?
Rb1 O1 Rb2 94.91(19) 4_755 4_755 ?
Rb1 O1 Rb2 94.91(19) 2_775 4_755 ?
Rb1 O1 Rb2 94.91(19) 3_575 2_765 ?
Rb1 O1 Rb2 94.91(19) . 4_755 ?
Rb1 O1 Rb2 94.91(19) . . ?
Rb1 O1 Rb2 94.91(19) 3_575 3_565 ?
Rb1 O1 Rb2 94.91(19) 4_755 . ?
Rb1 O1 Rb2 94.91(19) 2_775 3_565 ?
Rb1 O1 Rb2 94.91(19) . 2_765 ?
Rb1 O1 Rb2 94.91(19) 4_755 3_565 ?
Rb1 O1 Rb2 94.91(19) 3_575 . ?
Rb1 O1 Rb2 94.91(19) 2_775 2_765 ?
Rb1 O1 Rb2 94.91(19) 3_575 4_755 ?
Rb1 O1 Rb2 94.91(19) 2_775 . ?
Rb1 O1 Rb2 94.91(19) 4_755 2_765 ?
Rb1 O1 Rb2 94.91(19) . 3_565 ?
Rb2 O1 Rb2 0.00(7) 4_755 3_565 ?
Rb2 O1 Rb2 0.00(7) 3_565 2_765 ?
Rb2 O1 Rb2 0.00(7) . 3_565 ?
Rb2 O1 Rb2 0.00(7) 4_755 2_765 ?
Rb2 O1 Rb2 0.00(7) 4_755 . ?
Rb2 O1 Rb2 0.00(7) . 2_765 ?
C1 O1 Pb1 92.3(7) . . ?
C1 O1 Rb1 125.1(7) . 4_755 ?
C1 O1 Rb1 125.1(7) . 2_775 ?
C1 O1 Rb1 125.1(7) . . ?
C1 O1 Rb1 125.1(7) . 3_575 ?
C1 O1 Rb2 118.7(7) . 3_565 ?
C1 O1 Rb2 118.7(7) . 2_765 ?
C1 O1 Rb2 118.7(7) . 4_755 ?
C1 O1 Rb2 118.7(7) . . ?
O1 C1 O1 124.5(13) 4_655 . ?
O1 C1 H1 117.7 4_655 . ?
O1 C1 H1 117.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 I2 3.3652(8) 1_655 ?
Pb1 I2 3.3651(8) . ?
Pb1 O1 2.595(7) 2_665 ?
Pb1 O1 2.595(7) 3_565 ?
Pb1 O1 2.595(7) . ?
Pb1 O1 2.595(7) 4_655 ?
I1 Rb1 3.6893(15) 4_755 ?
I1 Rb1 3.6893(15) 3_575 ?
I1 Rb1 3.6893(15) . ?
I1 Rb1 3.6894(15) 1_655 ?
I1 Rb1 3.6893(15) 2_775 ?
I1 Rb2 3.7315(14) 5_654 ?
I1 Rb2 3.7315(14) 5_554 ?
I1 Rb2 3.7315(14) 6_764 ?
I1 Rb2 3.7315(14) 7_564 ?
I1 Rb2 3.7315(14) 8_754 ?
I2 Rb1 4.0912(18) 1_455 ?
I2 Rb1 4.0912(18) 1_445 ?
I2 Rb2 3.9394(13) 5_444 ?
I2 Rb2 3.9394(13) 5_454 ?
Rb1 Rb1 0.000(5) 2_775 ?
Rb1 Rb1 0.000(5) 4_755 ?
Rb1 Rb1 0.000(5) 3_575 ?
Rb1 Rb2 4.288(2) . ?
Rb1 O1 2.900(7) 4_755 ?
Rb1 O1 2.900(7) . ?
Rb1 O1 2.900(7) 2_775 ?
Rb1 O1 2.900(7) 3_575 ?
Rb2 Rb2 0.000(4) 2_765 ?
Rb2 Rb2 0.000(4) 3_565 ?
Rb2 Rb2 0.000(4) 4_755 ?
Rb2 O1 2.920(7) . ?
Rb2 O1 2.920(7) 2_765 ?
Rb2 O1 2.920(7) 3_565 ?
Rb2 O1 2.920(7) 4_755 ?
Rb2 C1 3.684(7) 1_655 ?
Rb2 C1 3.684(7) 2_765 ?
Rb2 C1 3.684(7) 2_665 ?
O1 C1 1.244(9) . ?
C1 H1 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pb1 O1 C1 O1 -8.2(13) . . . 4_655 ?
Rb1 O1 C1 O1 114.4(11) 2_775 . . 4_655 ?
Rb1 O1 C1 O1 114.4(11) . . . 4_655 ?
Rb1 O1 C1 O1 114.4(11) 4_755 . . 4_655 ?
Rb1 O1 C1 O1 114.4(11) 3_575 . . 4_655 ?
Rb2 O1 C1 O1 -125.3(10) 4_755 . . 4_655 ?
Rb2 O1 C1 O1 -125.3(10) 3_565 . . 4_655 ?
Rb2 O1 C1 O1 -125.3(10) 2_765 . . 4_655 ?
Rb2 O1 C1 O1 -125.3(10) . . . 4_655 ?
