Deformation of polyiodides in Cs2I8 crystals at high pressure
Poreba, Tomasz; Garbarino, Gaston; Comboni, Davide; Mezouar, Mohamed; Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 77 (2021) 934–939; doi:10.1107/S2052520621010192

data_2022881
_publ_section_title
;
 Deformation of polyiodides in Cs2I8 crystals at high pressure
;
_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                 115.788(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6370(13)
_cell_length_b                   8.6017(2)
_cell_length_c                   10.4967(4)
_cell_measurement_pressure       2740000
_cell_measurement_reflns_used    1369
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.5180
_cell_measurement_theta_min      1.8500
_cell_volume                     783.46(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      Helium
_diffrn_ambient_pressure         2740000
_diffrn_ambient_temperature      296(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 0.380
_diffrn_measured_fraction_theta_max 0.221
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -32.00  32.00   0.50    0.20    --    0.00   0.00   0.00  128
;
_diffrn_measurement_device       '1-circle goniometer'
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'phi scan'
_diffrn_measurement_specimen_support 'diamond anvil cell'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0444709000
_diffrn_orient_matrix_UB_12      -0.0120895000
_diffrn_orient_matrix_UB_13      0.0087930000
_diffrn_orient_matrix_UB_21      -0.0130273000
_diffrn_orient_matrix_UB_22      -0.0077252000
_diffrn_orient_matrix_UB_23      -0.0422969000
_diffrn_orient_matrix_UB_31      0.0095987000
_diffrn_orient_matrix_UB_32      0.0455603000
_diffrn_orient_matrix_UB_33      -0.0048419000
_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  0.0197
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.380
_diffrn_reflns_Laue_measured_fraction_max 0.221
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1897
_diffrn_reflns_point_group_measured_fraction_full 0.380
_diffrn_reflns_point_group_measured_fraction_max 0.221
_diffrn_reflns_theta_full        14.268
_diffrn_reflns_theta_max         21.503
_diffrn_reflns_theta_min         1.850
_diffrn_source                   'undulator, ID15B, ESRF'
_exptl_absorpt_coefficient_mu    4.647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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    5.430
_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         0.808
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0233
_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/[\s^2^(Fo^2^)+(0.0403P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                967
_reflns_number_total             1027
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bm5146sup1.cif
_cod_data_source_block           CsI4_2p74GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__diffrn_ambient_environment' was replaced with
'_diffrn_ambient_environment'.

Automatic conversion script
Id: cif_correct_tags 8170 2020-07-09 18:12:32Z antanas 

The following automatic conversions were performed:

data name '_diffrn_measurement_specimen_suport' was replaced with
'_diffrn_measurement_specimen_support' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        783.46(12)
_cod_database_code               2022881
_cod_database_fobs_code          2022881
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         CsI4
_reflns_odcompleteness_completeness 21.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     21.50
_olex2_refinement_description
;
;
_shelx_res_checksum              62232
_shelx_hkl_checksum              99067
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.527
_oxdiff_exptl_absorpt_empirical_full_min 0.691