#------------------------------------------------------------------------------
#$Date: 2025-05-22 04:41:09 +0300 (Thu, 22 May 2025) $
#$Revision: 299781 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/46/1574697.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_1574697
loop_
_publ_author_name
'Li, Kai'
'Li, Zhi-Gang'
'Gong, Yong-Ji'
'Chen, Yongqiang'
'Li, Wei'
_publ_section_title
;
 Luminescent 3D chiral hybrid metal-halide perovskites for piezoelectric
 energy harvesting and ultrasound detection
;
_journal_name_full               'Materials Horizons'
_journal_paper_doi               10.1039/D5MH00550G
_journal_year                    2025
_chemical_formula_moiety         'I3 Rb, 2(C7)'
_chemical_formula_sum            'C14 I3 Rb'
_chemical_formula_weight         634.31
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_atom_sites_solution_primary     dual
_audit_creation_date             2025-01-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-26 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.3079(2)
_cell_length_b                   7.3079(2)
_cell_length_c                   7.3079(2)
_cell_measurement_reflns_used    2941
_cell_measurement_temperature    465.00
_cell_measurement_theta_max      23.64
_cell_measurement_theta_min      2.79
_cell_volume                     390.281(19)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      465.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10343
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         2.787
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.083
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.1532
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.5856.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.699
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0403
_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)+(0.0969P)²+0.0420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                108
_reflns_number_total             127
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5mh00550g2.cif
_cod_data_source_block           mo_164393_465k_0m
_cod_original_cell_volume        390.28(3)
_cod_database_code               1574697
_shelx_shelxl_version_number     2016/6
_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
;
;
_shelx_res_file
;
TITL mo_164393_465k_0m_a.res in Pm-3m
    mo_164393_465k_0m.res
    created by SHELXL-2016/6 at 15:41:59 on 13-Nov-2024
REM Old TITL mo_164393_465k_0m_a.res in Pm-3m
REM SHELXT solution in Pm-3m
REM R1 0.325, Rweak 0.028, Alpha 0.039, Orientation as input
REM Formula found by SHELXT: I
CELL 0.71073 7.3079 7.3079 7.3079 90 90 90
ZERR 1 0.0002 0.0002 0.0002 0 0 0
LATT 1
SYMM -X,-Y,+Z
SYMM -X,+Y,-Z
SYMM +X,-Y,-Z
SYMM +Z,+X,+Y
SYMM +Z,-X,-Y
SYMM -Z,-X,+Y
SYMM -Z,+X,-Y
SYMM +Y,+Z,+X
SYMM -Y,+Z,-X
SYMM +Y,-Z,-X
SYMM -Y,-Z,+X
SYMM +Y,+X,-Z
SYMM -Y,-X,-Z
SYMM +Y,-X,+Z
SYMM -Y,+X,+Z
SYMM +X,+Z,-Y
SYMM -X,+Z,+Y
SYMM -X,-Z,-Y
SYMM +X,-Z,+Y
SYMM +Z,+Y,-X
SYMM +Z,-Y,+X
SYMM -Z,+Y,+X
SYMM -Z,-Y,-X
SFAC C I Rb
UNIT 14 3 1

L.S. 10
PLAN  5
TEMP 191.85
CONF
LIST 6
fmap 2
MORE -1
ACTA
REM <olex2.extras>
REM <HklSrc "%.\\mo_164393_465K_0m.hkl">
REM </olex2.extras>

WGHT    0.096900    0.042000
FVAR       0.70390
I1    2    1.000000    0.500000    0.500000    10.06250    0.07676    0.16847 =
         0.16847    0.00000    0.00000    0.00000
RB1   3    0.500000    0.500000    0.500000    10.02083    0.08240    0.08240 =
         0.08240    0.00000    0.00000    0.00000
C1    1    1.000000    0.247774    0.000000    10.12500    0.31108
C2    1    1.138889    0.138889    0.138889    10.16667    0.47129
HKLF 4




REM  mo_164393_465k_0m_a.res in Pm-3m
REM R1 =  0.0403 for     108 Fo > 4sig(Fo)  and  0.0438 for all     127 data
REM      8 parameters refined using      0 restraints

END

WGHT      0.0961      0.0444

REM Highest difference peak  0.488,  deepest hole -0.846,  1-sigma level  0.136
Q1    1   1.1059  0.1058  0.1058  10.16667  0.05    0.49
Q2    1   1.2373  0.5000  0.5000  10.12500  0.05    0.20
Q3    1   1.0000  0.3583  0.0000  10.12500  0.05    0.18
Q4    1   0.5000  0.3183  0.4143  10.50000  0.05    0.16
Q5    1   0.3863  0.3863  0.3863  10.16667  0.05    0.15
;
_shelx_res_checksum              63598
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
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
I1 I 1.000000 0.500000 0.500000 0.1379(10) Uani 1 16 d S T P . .
Rb1 Rb 0.500000 0.500000 0.500000 0.0824(8) Uani 1 48 d S T P . .
C1 C 1.000000 0.248(7) 0.000000 0.31(2) Uiso 1 8 d S . P . .
C2 C 1.139(5) 0.139(5) 0.139(5) 0.47(4) Uiso 1 6 d S . P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0768(9) 0.1685(13) 0.1685(13) 0.000 0.000 0.000
Rb1 0.0824(8) 0.0824(8) 0.0824(8) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
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
_geom_angle_publ_flag
Rb1 I1 Rb1 180.0 1_655 . ?
I1 Rb1 I1 90.0 1_455 5 ?
I1 Rb1 I1 90.0 1_455 5_545 ?
I1 Rb1 I1 90.0 . 5 ?
I1 Rb1 I1 90.0 . 5_545 ?
I1 Rb1 I1 90.0 1_455 9_554 ?
I1 Rb1 I1 180.0 5_545 5 ?
I1 Rb1 I1 90.0 9 . ?
I1 Rb1 I1 90.0 9 5_545 ?
I1 Rb1 I1 180.0 9 9_554 ?
I1 Rb1 I1 90.0 5_545 9_554 ?
I1 Rb1 I1 90.0 9 1_455 ?
I1 Rb1 I1 90.0 9 5 ?
I1 Rb1 I1 90.0 5 9_554 ?
I1 Rb1 I1 180.0 . 1_455 ?
I1 Rb1 I1 90.0 . 9_554 ?
C2 C1 C2 122(7) . 3_755 ?
C2 C1 C2 76(3) 3_755 28_755 ?
C2 C1 C2 76(3) . 26 ?
C2 C1 C2 122(7) 28_755 26 ?
C2 C1 C2 76(3) . 28_755 ?
C2 C1 C2 76(3) 3_755 26 ?
C1 C2 C1 103(4) 9_654 5_645 ?
C1 C2 C1 103(4) 9_654 . ?
C1 C2 C1 103(4) 5_645 . ?
C1 C2 C2 51.8(16) . 26 ?
C1 C2 C2 119(4) 5_645 26 ?
C1 C2 C2 51.8(16) 5_645 28_755 ?
C1 C2 C2 51.8(16) 5_645 27 ?
C1 C2 C2 51.8(16) 9_654 26 ?
C1 C2 C2 51.8(16) . 28_755 ?
C1 C2 C2 119(4) . 27 ?
C1 C2 C2 51.8(16) 9_654 27 ?
C1 C2 C2 119(4) 9_654 28_755 ?
C2 C2 C2 90.000(1) 26 27 ?
C2 C2 C2 90.000(5) 28_755 27 ?
C2 C2 C2 90.000(3) 28_755 26 ?
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
I1 Rb1 3.65395(9) 1_655 ?
I1 Rb1 3.65395(10) . ?
C1 C2 1.641(14) 28_755 ?
C1 C2 1.641(14) 3_755 ?
C1 C2 1.641(14) 26 ?
C1 C2 1.641(14) . ?
C2 C2 2.03(7) 28_755 ?
C2 C2 2.03(7) 26 ?
C2 C2 2.03(7) 27 ?
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
C2 C1 C2 C1 53(4) 3_755 . . 9_654 ?
C2 C1 C2 C1 -11(6) 26 . . 9_654 ?
C2 C1 C2 C1 117.2(10) 28_755 . . 9_654 ?
C2 C1 C2 C1 11(6) 28_755 . . 5_645 ?
C2 C1 C2 C1 -53(4) 3_755 . . 5_645 ?
C2 C1 C2 C1 -117.2(10) 26 . . 5_645 ?
C2 C1 C2 C2 -64(3) 3_755 . . 28_755 ?
C2 C1 C2 C2 64(3) 28_755 . . 27 ?
C2 C1 C2 C2 -128(5) 26 . . 28_755 ?
C2 C1 C2 C2 0.000(3) 3_755 . . 27 ?
C2 C1 C2 C2 64(3) 3_755 . . 26 ?
C2 C1 C2 C2 128(5) 28_755 . . 26 ?
C2 C1 C2 C2 -64(3) 26 . . 27 ?
