Halogen bonding in crystal structure of bis(1,4,7,10-tetraoxacyclododecane-κ4O,O′,O′′,O′′′)cesium triiodide, C16H32CsI3O8
Bloukh, Samir Haj; Edis, Zehra; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 717–719; doi:10.1515/ncrs-2019-0915

data_8105266
_publ_section_title
;
 Halogen bonding in crystal structure of
 bis(1,4,7,10-tetraoxacyclododecane-\k4O,O&#x2032;,O&#x2032;&#x2032;,O&#x2032;&#x2032;&#x2032;)cesium
 triiodide, C16H32CsI3O8
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              717
_journal_page_last               719
_journal_paper_doi               10.1515/ncrs-2019-0915
_journal_volume                  235
_journal_year                    2020
_chemical_formula_sum            'C16 H32 Cs I3 O8'
_chemical_formula_weight         866.02
_chemical_melting_point          358.15
_chemical_name_systematic
Caesium(I)-Bis(1,4,7,10-tetraoxacyclododecane)-triiodide
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                73.050(10)
_cell_angle_beta                 88.870(10)
_cell_angle_gamma                66.060(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7930(5)
_cell_length_b                   11.5610(5)
_cell_length_c                   12.4880(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1353.62(18)
_computing_cell_refinement       'DENZO (Enraf-Nonius,1998)''
_computing_data_collection       'COLLECT (Enraf-Nonius,1998)'
_computing_data_reduction        'DENZO (Enraf-Nonius,1998)'
_computing_molecular_graphics    'DIAMOND 4.0 (Brandenburg, 2015)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Kappa-CCD four-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0047
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4853
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         3.034
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.822
_exptl_absorpt_correction_T_max  0.264
_exptl_absorpt_correction_T_min  0.030
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            reddish-brown
_exptl_crystal_density_diffrn    2.125
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.370
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.624
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.624
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0578
_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/[\s^2^(Fo^2^)+(0.0600P)^2^+9.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.1875
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4166
_reflns_number_total             4853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0915_suppl.cif
_cod_data_source_block           exp_1115
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__refine_ls_number_reflns' was replaced with
'_refine_ls_number_reflns'.

Automatic conversion script
Id: cif_correct_tags 8738 2021-04-28 16:35:53Z antanas 
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_cod_original_cell_volume        1353.62(16)
_cod_database_code               8105266