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_4338755
_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_sum            'C10 H14 Cl Cu I2 N4'
_chemical_formula_weight         543.04
_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-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.100(8)
_cell_length_b                   13.303(6)
_cell_length_c                   7.297(3)
_cell_measurement_reflns_used    3988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4915
_cell_measurement_theta_min      3.0625
_cell_volume                     1659.9(13)
_computing_cell_refinement       'SAINT V8.30C (Bruker, 2013)'
_computing_data_collection       'Apex2 v2013.4-1 (Bruker, 2013)'
_computing_data_reduction        'SAINT V8.30C (Bruker, 2013)'
_computing_molecular_graphics    'Shelxtl (Bruker, 2003)'
_computing_publication_material  'Shelxtl (Bruker, 2003)'
_computing_structure_refinement
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev645 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'isomporphous replacement'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6623
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.382
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    5.186
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2013.4-1 (Bruker, 2013)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.173
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         3.439
_refine_diff_density_min         -2.548
_refine_diff_density_rms         0.277
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2069
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0597
_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^)+(0.0538P)^2^+68.6115P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1571
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                1764
_reflns_number_total             2069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500677t_si_002.cif
_cod_data_source_block           TCuI-ICl
_cod_depositor_comments
'Adding full bibliography for 4338753--4338755.cif.'
_cod_original_cell_volume        1660.0(13)
_cod_database_code               4338755
_shelxl_version_number           2012-9
_shelx_res_checksum              65154
_shelx_hkl_checksum              6116