Investigations of the polyiodides H3O·Ix (x = 3, 5 or 7) as dibenzo-18-crown-6 complexes
Kloo, Lars; Svensson, Per H.; Taylor, Michael J.; Journal of the Chemical Society, Dalton Transactions  (2000) 1061–; doi:10.1039/a908053h

data_7009010
_publ_contact_author
;
 Lars Kloo
 Inorganic Chemistry, Department of Chemistry, 
Royal Institute of Chemistry, S-1044 Stockholm, Sweden
;
_publ_section_title
;
 Investigations of the polyiodides H3O&#x00B7;Ix (x&#x2005;=&#x2005;3,
 5 or 7) as dibenzo-18-crown-6 complexes
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1061
_journal_paper_doi               10.1039/a908053h
_journal_year                    2000
_chemical_formula_sum            'C20 H27 I3 O7'
_chemical_formula_weight         760.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Wed Jan 21 18:34:37 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 101.81(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.460(4)
_cell_length_b                   22.065(10)
_cell_length_c                   16.364(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     5111(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_orient_matrix_UB_11      0.01330
_diffrn_orient_matrix_UB_12      0.04387
_diffrn_orient_matrix_UB_13      0.01252
_diffrn_orient_matrix_UB_21      -0.01932
_diffrn_orient_matrix_UB_22      0.00969
_diffrn_orient_matrix_UB_23      -0.06085
_diffrn_orient_matrix_UB_31      -0.06660
_diffrn_orient_matrix_UB_32      0.00592
_diffrn_orient_matrix_UB_33      0.00655
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11071
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        -0.38
_diffrn_standards_interval_count '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.706
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2896.00
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.25
_refine_diff_density_min         -1.18
_refine_ls_goodness_of_fit_obs   1.781
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         4040
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0415
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0432
_reflns_number_observed          4040
_reflns_number_total             10657
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            a908053h.txt
_cod_data_source_block           '[H3O(dibenzo-18-crown-6)][I3]'
_cod_original_cell_volume        5110(2)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C20 H27 I3 O7 '
_cod_database_code               7009010