Highly Polarizable Triiodide Anions (I3(-)) as Cross-Linkers for Coordination Polymers: Closing the Semiconductive Band Gap.
He, Jun; Cao, Peng; Wu, Chao; Huang, Jiahong; Huang, Jian; He, Yonghe; Yu, Lin; Zeller, Matthias; Hunter, Allen D.; Xu, Zhengtao; Inorganic chemistry 54 (2015) 6087–6089; doi:10.1021/acs.inorgchem.5b00958

data_4343401
_publ_section_title
;
 Highly Polarizable Triiodide Anions (I3(-)) as Cross-Linkers for
 Coordination Polymers: Closing the Semiconductive Band Gap.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6087
_journal_page_last               6089
_journal_paper_doi               10.1021/acs.inorgchem.5b00958
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C10 H14 Cu I3 N4'
_chemical_formula_weight         634.49
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_space_group_name_H-M_alt        'P b c a'
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_cell_measurement_theta_min      2.6058
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;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (H\"ubschle et al., 2011)
;
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS Smart Apex CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_min         1.978
_diffrn_source                   'fine focus sealed tube'
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_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.428540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2004/1 (Sheldrick, 2004)'
_exptl_crystal_colour            black
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0155P)^2^+88.3623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3739
_reflns_number_total             4031
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00958_si_002.cif
_cod_data_source_block           07mz578_0m
_cod_depositor_comments          'Adding full bibliography for 4343401.cif.'
_cod_database_code               4343401
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.226
_shelx_estimated_absorpt_t_max   0.511
_shelx_res_checksum              35837
_shelx_hkl_checksum              70567