I62- Anion Composed of Two Asymmetric Triiodide Moieties: A Competition between Halogen and Hydrogen Bond
Van Megen, M.; Reiss, G.J.; Inorganics 1 (2013) 3–13; doi:10.3390/inorganics1010003

data_1556446
_publ_section_title
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 I62- Anion Composed of Two Asymmetric Triiodide Moieties: A Competition
 between Halogen and Hydrogen Bond
;
_journal_name_full               Inorganics
_journal_page_first              3
_journal_page_last               13
_journal_paper_doi               10.3390/inorganics1010003
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C8 H22 N2, 2(I3)'
_chemical_formula_sum            'C8 H22 I6 N2'
_chemical_formula_weight         907.68
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                76.531(2)
_cell_angle_beta                 78.842(2)
_cell_angle_gamma                84.574(2)
_cell_formula_units_Z            1
_cell_length_a                   6.20008(14)
_cell_length_b                   7.0452(2)
_cell_length_c                   12.5770(3)
_cell_measurement_reflns_used    12262
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      32.2744
_cell_measurement_theta_min      2.9668
_cell_volume                     523.46(2)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 16.2711
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5489
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    8.888
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.102
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 
Analytical numeric absorption correction using a multifaceted 
crystal model based on expressions derived by 
R.C. Clark & J.S. Reid (Clark & Reid, 1995).  
;
_exptl_crystal_colour            black-brown
_exptl_crystal_density_diffrn    2.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.4973
_exptl_crystal_size_mid          0.2828
_exptl_crystal_size_min          0.0180
_refine_diff_density_max         1.530
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.265
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.668
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         5489
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.667
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.015P)^2^+2.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                5185
_reflns_number_total             5489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            inorganics-01-00003-s002.cif
_cod_data_source_block           DAOHI
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' 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 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1556446