Crystal structure and antimicrobial properties of (1,4,7,10-tetraoxacyclododecane-κ4 O,O′,O′′,O′′′)cesium(I) pentaiodide, C16H32CsI5O8
Bloukh, Samir Haj; Edis, Zehra; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 759–761; doi:10.1515/ncrs-2020-0057

data_8105279
_publ_section_title
;
 Crystal structure and antimicrobial properties of
 (1,4,7,10-tetraoxacyclododecane-\k4
 O,O&#x2032;,O&#x2032;&#x2032;,O&#x2032;&#x2032;&#x2032;)cesium(I)
 pentaiodide, C16H32CsI5O8
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              759
_journal_page_last               761
_journal_paper_doi               10.1515/ncrs-2020-0057
_journal_volume                  235
_journal_year                    2020
_chemical_formula_sum            'C16 H32 Cs I7 O8'
_chemical_formula_weight         1373.62
_chemical_melting_point          358.15
_chemical_name_systematic
;'Caesium(I)-Bis(1,4,7,10-tetraoxacyclo'
dodecane)-pentaiodide'
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 108.008(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.386(2)
_cell_length_b                   11.7050(10)
_cell_length_c                   19.005(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3466.6(8)
_computing_cell_refinement       'INTEGRATE (Stoe & Cie, 1996)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1996)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1996)'
_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 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'IPDS diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5684
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.073
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.333
_exptl_absorpt_correction_T_max  0.251
_exptl_absorpt_correction_T_min  1.82
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.632
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.565
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       0.00021(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.268
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0500P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1085
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2487
_reflns_number_total             2860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0057_suppl.cif
_cod_data_source_block           cs12k4i7
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               8105279