Preparation and structure of a solid-state hypervalent-iodine polymer containing iodine and oxygen atoms in fused 12-atom hexagonal rings.
Richter, Helen W.; Koser, Gerald F.; Incarvito, Christopher D.; Rheingold, Arnold L.; Inorganic chemistry 46 (2007) 5555–5561; doi:10.1021/ic0701716

data_4339709
_publ_section_title
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 Preparation and structure of a solid-state hypervalent-iodine polymer
 containing iodine and oxygen atoms in fused 12-atom hexagonal rings.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5555
_journal_page_last               5561
_journal_paper_doi               10.1021/ic0701716
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C60 H50 Cl4 I10 O24'
_chemical_formula_weight         2565.80
_chemical_name_systematic
;

 ?

;
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_cell_angle_gamma                90.00
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.917
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_exptl_absorpt_coefficient_mu    4.327
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   'Empirical from DIFABS'
_exptl_absorpt_process_details   DIFABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4800
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_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                5741
_reflns_number_total             6790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0701716-file002.cif
_cod_data_source_block           htibp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        7535.58(11)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4339709