Metric engineering of perfluorocarbon-hydrocarbon layered solids driven by the halogen bonding.
Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Stevenazzi, Andrea; Chemical communications (Cambridge, England)  (2004) 1492–1493; doi:10.1039/b402305f

data_7102704
_publ_section_title
;
 Metric engineering of perfluorocarbon-hydrocarbon layered solids
 driven by the halogen bonding.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1492
_journal_page_last               1493
_journal_paper_doi               10.1039/b402305f
_journal_year                    2004
_chemical_formula_moiety         'C6 H6 N2, C4 F8 I2'
_chemical_formula_sum            'C10 H8 F8 I2 N2'
_chemical_formula_weight         561.98
_chemical_name_common            '1,4-dicianobutane 1,4-diiodooctafluorobutane'
_chemical_name_systematic
;
1,4-dicianobutane 1,4-diiodooctafluorobutane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_audit_update_record
;
May 7th, 2003

Checkcif

;
_cell_angle_alpha                84.078(12)
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_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson,1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92, (Altomare et al., 1994)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    4.152
_exptl_absorpt_correction_T_max  0.660340
_exptl_absorpt_correction_T_min  0.562614
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombic prism'
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_refine_ls_R_factor_all          0.0201
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+0.0924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0448
_reflns_number_gt                3427
_reflns_number_total             3586
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b402305f.txt
_cod_data_source_block           re99
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (25
times).

'_geom_torsion_publ_flag' value 'NO' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102704