Dimensional encapsulation of I(-)...I(2)...I(-) in an organic salt crystal matrix.
Abate, Antonio; Brischetto, Manuel; Cavallo, Gabriella; Lahtinen, Manu; Metrangolo, Pierangelo; Pilati, Tullio; Radice, Stefano; Resnati, Giuseppe; Rissanen, Kari; Terraneo, Giancarlo; Chemical communications (Cambridge, England) 46 (2010) 2724–2726; doi:10.1039/b924423a

data_7105422
_publ_section_title
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 Dimensional encapsulation of I(-)...I(2)...I(-) in an organic salt
 crystal matrix.
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_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2724
_journal_page_last               2726
_journal_paper_doi               10.1039/b924423a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C12 H30 N2, 2+ , 2(I3, 1-)'
_chemical_formula_sum            'C12 H30 I6 N2'
_chemical_formula_weight         963.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.79(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.891(4)
_cell_length_b                   7.6086(14)
_cell_length_c                   7.8147(15)
_cell_measurement_reflns_used    3095
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      2.61
_cell_volume                     1300.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'ORTEP-III (Burnett and Johnson, 1996), Mercury 1.4, CCDC'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
M.C. Burla, M. Camalli, B. Carrozzini, G.L. Cascarano, C. Giacovazzo,
G. Polidori, R. Spagna (2003).
SIR2002: the program. J. Appl. Cryst. 36,1103
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_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w and \f 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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7324
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.65
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    7.165
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'
_exptl_crystal_colour            'intense red'
_exptl_crystal_density_diffrn    2.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       table
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00301(18)
_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   1.033
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         2014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0308P)^2^+1.8082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                1463
_reflns_number_total             2014
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b924423a.txt
_cod_data_source_block           re293
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7105422