#------------------------------------------------------------------------------
#$Date: 2023-10-10 05:15:23 +0300 (Tue, 10 Oct 2023) $
#$Revision: 286863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/28/2022874.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022874
loop_
_publ_author_name
'Poreba, Tomasz'
'Garbarino, Gaston'
'Comboni, Davide'
'Mezouar, Mohamed'
_publ_section_title
;
 Deformation of polyiodides in Cs2I8 crystals at high pressure
;
_journal_coeditor_code           BM5146SUP1
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              934
_journal_page_last               939
_journal_paper_doi               10.1107/S2052520621010192
_journal_volume                  77
_journal_year                    2021
_chemical_formula_moiety         'Cs I4'
_chemical_formula_sum            'Cs I4'
_chemical_formula_weight         640.51
_chemical_name_common            'Cesium Tetraiodide'
_chemical_name_systematic        'dicesium octaiodide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_date             2021-07-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-20 deposited with the CCDC. 2021-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.598(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2847(9)
_cell_length_b                   8.98090(10)
_cell_length_c                   11.2100(4)
_cell_measurement_reflns_used    1143
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.9010
_cell_measurement_theta_min      1.8100
_cell_volume                     941.46(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_detector_type            'Eiger 9M CdTe'
_diffrn_measured_fraction_theta_full 0.535
_diffrn_measured_fraction_theta_max 0.350
_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  40.00   0.50    1.00    --    0.00   0.00   0.00  160
;
_diffrn_measurement_device       '1-circle goniometer'
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'phi scan'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0409689000
_diffrn_orient_matrix_UB_12      0.0101311000
_diffrn_orient_matrix_UB_13      0.0054357000
_diffrn_orient_matrix_UB_21      -0.0017599000
_diffrn_orient_matrix_UB_22      0.0385010000
_diffrn_orient_matrix_UB_23      0.0189507000
_diffrn_orient_matrix_UB_31      0.0155345000
_diffrn_orient_matrix_UB_32      -0.0223726000
_diffrn_orient_matrix_UB_33      0.0350815000
_diffrn_radiation_collimation    '0.02 mm  double pinhole'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41077
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.535
_diffrn_reflns_Laue_measured_fraction_max 0.350
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3490
_diffrn_reflns_point_group_measured_fraction_full 0.535
_diffrn_reflns_point_group_measured_fraction_max 0.350
_diffrn_reflns_theta_full        14.246
_diffrn_reflns_theta_max         21.162
_diffrn_reflns_theta_min         1.814
_diffrn_source                   'undulator, ID15B, ESRF'
_exptl_absorpt_coefficient_mu    3.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    4.519
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0317
_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)+(0.0461P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1474
_reflns_number_total             1881
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bm5146sup1.cif
_cod_data_source_block           CsI4_0p0001GPa
_cod_database_code               2022874
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         Cs2I8
_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 51.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     14.85
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   101
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.530
_oxdiff_exptl_absorpt_empirical_full_min 0.721
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
I2 I 0.37997(8) 0.70803(4) 0.39214(4) 0.0498(3) Uani 1 1 d . . . . .
Cs1 Cs 0.77568(10) 0.87459(5) 0.69681(4) 0.0607(3) Uani 1 1 d . . . . .
I1 I 0.55970(10) 0.89915(5) 0.32404(5) 0.0590(3) Uani 1 1 d . . . . .
I3 I 0.17152(10) 0.51486(4) 0.44968(5) 0.0579(3) Uani 1 1 d . . . . .
I4 I 0.04999(10) 0.85835(5) 0.49453(4) 0.0568(3) 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
Cs Cs -1.8090 0.7938 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -2.2409 0.6750 '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
Cs1 I2 Cs1 91.137(16) 3_676 . ?
I1 I2 Cs1 60.240(19) . . ?
I1 I2 Cs1 66.99(2) . 3_676 ?
I1 I2 I3 176.08(3) . . ?
I3 I2 Cs1 122.957(17) . . ?
I3 I2 Cs1 109.97(3) . 3_676 ?
I2 Cs1 I2 88.863(16) 3_676 . ?
I2 Cs1 I4 100.444(15) 3_676 1_655 ?
I2 Cs1 I4 62.716(16) 3_676 3_676 ?
I1 Cs1 I2 116.23(2) 4_576 3_676 ?
I1 Cs1 I2 65.595(17) 4_576 . ?
I1 Cs1 I2 40.154(15) . . ?
I1 Cs1 I2 71.767(12) . 3_676 ?
I1 Cs1 I2 41.926(14) 3_676 3_676 ?
I1 Cs1 I2 67.621(19) 3_676 . ?
I1 Cs1 I1 105.72(3) . 4_576 ?
I1 Cs1 I1 74.445(17) 3_676 4_576 ?
I1 Cs1 I1 79.01(2) . 3_676 ?
I1 Cs1 I3 72.642(15) 4_576 2_656 ?
I1 Cs1 I3 73.668(14) . 3_666 ?
I1 Cs1 I3 78.284(15) 4_576 3_666 ?
I1 Cs1 I3 117.228(16) 4_576 4_676 ?
I1 Cs1 I3 147.65(3) . 2_656 ?
I1 Cs1 I3 69.345(18) 3_676 2_656 ?
I1 Cs1 I3 135.64(2) . 4_676 ?
I1 Cs1 I3 121.587(16) 3_676 4_676 ?
I1 Cs1 I3 134.02(3) 3_676 3_666 ?
I1 Cs1 I4 170.68(2) 4_576 3_676 ?
I1 Cs1 I4 139.466(15) 4_576 1_655 ?
I1 Cs1 I4 64.978(17) . 3_676 ?
I1 Cs1 I4 146.716(18) . 4_676 ?
I1 Cs1 I4 103.362(17) 3_676 3_676 ?
I1 Cs1 I4 68.692(19) . 1_655 ?
I1 Cs1 I4 137.740(14) 3_676 1_655 ?
I1 Cs1 I4 128.656(19) 3_676 4_676 ?
I3 Cs1 I2 170.57(2) 4_676 . ?
I3 Cs1 I2 67.593(17) 3_666 . ?
I3 Cs1 I2 145.029(14) 3_666 3_676 ?
I3 Cs1 I2 125.96(3) 2_656 . ?
I3 Cs1 I2 80.063(12) 2_656 3_676 ?
I3 Cs1 I2 97.277(17) 4_676 3_676 ?
I3 Cs1 I3 134.562(15) 2_656 3_666 ?
I3 Cs1 I3 103.66(2) 3_666 4_676 ?
I3 Cs1 I3 62.50(2) 2_656 4_676 ?
I3 Cs1 I4 71.778(19) 4_676 3_676 ?
I3 Cs1 I4 71.58(2) 4_676 1_655 ?
I3 Cs1 I4 61.435(15) 3_666 1_655 ?
I3 Cs1 I4 97.664(18) 3_666 3_676 ?
I3 Cs1 I4 115.389(17) 2_656 3_676 ?
I3 Cs1 I4 133.63(3) 2_656 1_655 ?
I4 Cs1 I2 140.392(15) 4_676 3_676 ?
I4 Cs1 I2 100.335(15) 1_655 . ?
I4 Cs1 I2 125.931(17) 4_676 . ?
I4 Cs1 I2 105.123(14) 3_676 . ?
I4 Cs1 I1 71.175(19) 4_676 4_576 ?
I4 Cs1 I3 51.306(16) 4_676 4_676 ?
I4 Cs1 I3 73.291(14) 4_676 3_666 ?
I4 Cs1 I3 64.707(14) 4_676 2_656 ?
I4 Cs1 I4 91.89(3) 4_676 1_655 ?
I4 Cs1 I4 38.402(15) 3_676 1_655 ?
I4 Cs1 I4 115.97(2) 4_676 3_676 ?
I2 I1 Cs1 104.267(18) . 4_575 ?
I2 I1 Cs1 79.607(18) . . ?
I2 I1 Cs1 71.09(3) . 3_676 ?
Cs1 I1 Cs1 101.51(2) . 4_575 ?
Cs1 I1 Cs1 100.99(2) . 3_676 ?
Cs1 I1 Cs1 155.720(19) 3_676 4_575 ?
I2 I3 Cs1 125.37(3) . 2_646 ?
I2 I3 Cs1 107.990(19) . 4_475 ?
I2 I3 Cs1 100.63(2) . 3_666 ?
Cs1 I3 Cs1 117.50(2) 2_646 4_475 ?
Cs1 I3 Cs1 98.442(10) 2_646 3_666 ?
Cs1 I3 Cs1 101.445(19) 3_666 4_475 ?
Cs1 I4 Cs1 141.597(15) 3_676 1_455 ?
Cs1 I4 Cs1 93.95(3) 4_475 1_455 ?
Cs1 I4 Cs1 100.481(15) 4_475 3_676 ?
I4 I4 Cs1 66.88(3) 3_576 1_455 ?
I4 I4 Cs1 112.11(4) 3_576 4_475 ?
I4 I4 Cs1 74.72(2) 3_576 3_676 ?
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
I2 Cs1 4.0347(6) 3_676 ?
I2 Cs1 4.3467(11) . ?
I2 I1 2.8497(10) . ?
I2 I3 3.0287(10) . ?
Cs1 I1 3.9255(12) 3_676 ?
Cs1 I1 3.8364(7) . ?
Cs1 I1 3.9560(10) 4_576 ?
Cs1 I3 3.9743(6) 2_656 ?
Cs1 I3 3.9959(6) 3_666 ?
Cs1 I3 3.9985(12) 4_676 ?
Cs1 I4 3.9542(8) 4_676 ?
Cs1 I4 4.2951(12) 1_655 ?
Cs1 I4 4.0950(9) 3_676 ?
I4 I4 2.7659(11) 3_576 ?

_cod_database_fobs_code 2022874
