#------------------------------------------------------------------------------
#$Date: 2025-05-22 04:41:09 +0300 (Thu, 22 May 2025) $
#$Revision: 299781 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/46/1574696.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_1574696
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         '4(I0.75 Rb0.25), 2(C7)'
_chemical_formula_sum            'C14 I3 Rb'
_chemical_formula_weight         634.41
_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'
_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                   7.3138(7)
_cell_length_b                   7.3138(7)
_cell_length_c                   7.3138(7)
_cell_measurement_reflns_used    277
_cell_measurement_temperature    464.99(15)
_cell_measurement_theta_max      67.5700
_cell_measurement_theta_min      8.5220
_cell_volume                     391.23(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      464.99(15)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00  65.00   0.50    0.50    --    0.00  57.00-150.00   50
  2  ω     -7.00  22.00   0.50    0.50    --    0.00  57.00-150.00   58
  3  ω     75.00 111.00   0.50    0.74    --   98.20 -61.00-180.00   72
  4  ω     10.00  65.00   0.50    0.74    --   98.20 -61.00-180.00  110
  5  ω     63.00 125.00   0.50    0.74    --   98.20 -61.00  30.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1203323000
_diffrn_orient_matrix_UB_12      -0.1317696000
_diffrn_orient_matrix_UB_13      -0.1120468000
_diffrn_orient_matrix_UB_21      0.1021125000
_diffrn_orient_matrix_UB_22      0.1642278000
_diffrn_orient_matrix_UB_23      -0.0831415000
_diffrn_orient_matrix_UB_31      0.1394348000
_diffrn_orient_matrix_UB_32      -0.0068872000
_diffrn_orient_matrix_UB_33      0.1578253000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            543
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.650
_diffrn_reflns_theta_min         6.051
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    50.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.692
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_refine_diff_density_max         0.309
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0480
_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)+(0.0785P)²+0.0747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1282
_reflns_Friedel_coverage         0.000
_reflns_number_gt                95
_reflns_number_total             110
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5mh00550g2.cif
_cod_data_source_block           r-3ap-rbi3-465
_cod_original_cell_volume        391.22(11)
_cod_database_code               1574696
_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.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_shelx_res_file
;
TITL r-3ap-rbi3-465_a.res in Pm-3m
    r-3ap-rbi3-465.res
    created by SHELXL-2016/6 at 19:37:15 on 02-Dec-2019
REM Old TITL r-3AP-RbI3-465 in Pm-3m #221
REM SHELXT solution in Pm-3m
REM R1 0.335, Rweak 0.260, Alpha 0.016, Orientation as input
REM Formula found by SHELXT: O6 Rb
CELL 1.54184 7.313763 7.313763 7.313763 90 90 90
ZERR 0.99984 0.000675 0.000675 0.000675 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. 99
PLAN  20
LIST 6
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\r-3AP-RbI3-465.hkl">
REM </olex2.extras>

WGHT    0.078500    0.074700
FVAR       0.67557
I1    2    1.000000    0.500000    0.500000    10.06250    0.07163    0.16426 =
         0.16426    0.00000    0.00000    0.00000
RB1   3    0.500000    0.500000    0.500000    10.02083    0.07655    0.07655 =
         0.07655    0.00000    0.00000    0.00000
C1    1    1.000000    0.320382    0.000000    10.12500    0.24414    0.62127 =
         0.24414    0.00000    0.00000    0.00000
C2    1    1.112966    0.112966    0.112966    10.16667    0.31722    0.31722 =
         0.31722   -0.05253   -0.05253   -0.05253
HKLF 4




REM  r-3ap-rbi3-465_a.res in Pm-3m
REM R1 =  0.0480 for      95 Fo > 4sig(Fo)  and  0.0499 for all     110 data
REM     10 parameters refined using      0 restraints

END

WGHT      0.0785      0.0747

REM Highest difference peak  0.309,  deepest hole -1.241,  1-sigma level  0.180
Q1    1   0.3963  0.3963  0.3963  10.16667  0.05    0.31
Q2    1   0.5000  0.3489  0.2556  10.50000  0.05    0.27
Q3    1   0.5000  0.3836  0.3836  10.25000  0.05    0.26
Q4    1   1.0000  0.2269  0.0000  10.12500  0.05    0.25
Q5    1   1.1009  0.3810  0.3810  10.50000  0.05    0.22
Q6    1   0.3721  0.2638  0.4360  11.00000  0.05    0.21
Q7    1   0.4094  0.2576  0.4094  10.50000  0.05    0.21
Q8    1   1.1577  0.4393  0.4044  11.00000  0.05    0.20
Q9    1   1.1321  0.2341  0.5000  10.50000  0.05    0.20
Q10   1   1.1167  0.2419  0.2419  10.50000  0.05    0.15
Q11   1   1.1258  0.4347  0.1888  11.00000  0.05    0.15
Q12   1   1.2105  0.2105  0.2105  10.16667  0.05    0.14
Q13   1   1.1738  0.4236  0.5000  10.50000  0.05    0.14
Q14   1   1.2549  0.0000  0.2549  10.25000  0.05    0.13
Q15   1   1.2418  0.2974  0.0000  10.50000  0.05    0.13
Q16   1   1.1658  0.0866  0.0866  10.50000  0.05    0.01
;
_shelx_res_checksum              26532
_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 2.047
_oxdiff_exptl_absorpt_empirical_full_min 0.623
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 0.1334(11) Uani 1 16 d S T P . .
Rb1 Rb 0.500000 0.500000 0.500000 0.0765(9) Uani 1 48 d S T P . .
C1 C 1.000000 0.320(12) 0.000000 0.37(5) Uani 1 8 d S T P . .
C2 C 1.113(4) 0.113(4) 0.113(4) 0.32(2) Uani 1 6 d S T 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 0.0716(10) 0.1643(14) 0.1643(14) 0.000 0.000 0.000
Rb1 0.0765(9) 0.0765(9) 0.0765(9) 0.000 0.000 0.000
C1 0.24(3) 0.62(17) 0.24(3) 0.000 0.000 0.000
C2 0.32(2) 0.32(2) 0.32(2) -0.053(17) -0.053(17) -0.053(17)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 '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 51(4) 3_755 28_755 ?
C2 C1 C2 75(6) 28_755 26 ?
C2 C1 C2 75(6) 3_755 . ?
C2 C1 C2 51(4) 26 . ?
C2 C1 C2 51(4) 3_755 26 ?
C2 C1 C2 51(4) 28_755 . ?
C1 C2 C1 119.8(4) . 5_645 ?
C1 C2 C1 119.8(4) . 9_654 ?
C1 C2 C1 119.8(4) 9_654 5_645 ?
C2 C2 C1 142(3) 26 5_645 ?
C2 C2 C1 64.4(18) 27 9_654 ?
C2 C2 C1 142(3) 27 . ?
C2 C2 C1 64.4(18) 28_755 . ?
C2 C2 C1 142(3) 28_755 9_654 ?
C2 C2 C1 64.4(18) 26 9_654 ?
C2 C2 C1 64.4(18) 28_755 5_645 ?
C2 C2 C1 64.4(18) 26 . ?
C2 C2 C1 64.4(18) 27 5_645 ?
C2 C2 C2 89.999(2) 28_755 27 ?
C2 C2 C2 89.999(2) 28_755 26 ?
C2 C2 C2 89.999(1) 27 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 3.6569(3) 1_655 ?
I1 Rb1 3.6569(3) . ?
C1 C2 1.91(7) 26 ?
C1 C2 1.91(7) 28_755 ?
C1 C2 1.91(7) . ?
C1 C2 1.91(7) 3_755 ?
C2 C2 1.65(6) 28_755 ?
C2 C2 1.65(6) 27 ?
C2 C2 1.65(6) 26 ?
