Immobilization of Volatile and Corrosive Iodine Monochloride (ICl) and I2 Reagents in a Stable Metal-Organic Framework.
He, Jun; Duan, Jingjing; Shi, Huatian; Huang, Jian; Huang, Jiahong; Yu, Lin; Zeller, Matthias; Hunter, Allen D.; Xu, Zhengtao; Inorganic chemistry 53 (2014) 6837–6843; doi:10.1021/ic500677t

data_4338754
_publ_section_title
;
 Immobilization of Volatile and Corrosive Iodine Monochloride (ICl) and I2
 Reagents in a Stable Metal-Organic Framework.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6837
_journal_page_last               6843
_journal_paper_doi               10.1021/ic500677t
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C10 H14 Cu I N4, I2'
_chemical_formula_sum            'C10 H14 Cu I3 N4'
_chemical_formula_weight         634.49
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           46
_space_group_name_Hall           'I 2 -2a'
_space_group_name_H-M_alt        'I m a 2'
_symmetry_space_group_name_Hall  'I 2 -2a'
_symmetry_space_group_name_H-M   'I m a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0405(11)
_cell_length_b                   13.6295(11)
_cell_length_c                   7.4617(5)
_cell_measurement_reflns_used    693
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.1240
_cell_measurement_theta_min      3.8210
_cell_volume                     1733.0(2)
_computing_cell_refinement
;       
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 31-12-2012 CrysAlis171 .NET)
(compiled Dec 31 21:56:12 2012)
;
_computing_data_collection
;       
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 31-12-2012 CrysAlis171 .NET)
(compiled Dec 31 21:56:12 2012)
;
_computing_data_reduction
;       
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 31-12-2012 CrysAlis171 .NET)
(compiled Dec 31 21:56:12 2012)
;
_computing_structure_refinement
;  
SHELXL-2012 (Sheldrick, 2012), 
SHELXLE Rev609 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'isomorphous replacement'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2789
_diffrn_reflns_point_group_measured_fraction_full 0.825
_diffrn_reflns_point_group_measured_fraction_max 0.687
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.506
_diffrn_reflns_theta_min         2.989
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  infinity
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.595
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 31-12-2012 CrysAlis171 .NET)
(compiled Dec 31 21:56:12 2012)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.432
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.422
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details
;
 Flack x determined using 291 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.07(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1557
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0475P)^2^+10.5052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.477
_reflns_Friedel_fraction_full    0.622
_reflns_Friedel_fraction_max     0.481
_reflns_number_gt                1048
_reflns_number_total             1557
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500677t_si_002.cif
_cod_data_source_block           TCuI-I2
_cod_depositor_comments
'Adding full bibliography for 4338753--4338755.cif.'
_cod_database_code               4338754
_shelxl_version_number           2013-4
_shelx_res_checksum              61604
_shelx_hkl_checksum              43875