Perfluorocarbon-Hydrocarbon Self-Assembling. 1D Infinite Chain Formation Driven by Nitrogen...Iodine Interactions
Vincenzo Amico; Stefano Valdo Meille; Eleonora Corradi; Maria Teresa Messina; Giuseppe Resnati; Journal of the American Chemical Society 120 (1998) 8261–8262; doi:10.1021/ja9810686

data_4116807
_publ_section_title
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 Perfluorocarbon-Hydrocarbon Self-Assembling. 1D Infinite Chain Formation
 Driven by Nitrogen...Iodine Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8261
_journal_page_last               8262
_journal_paper_doi               10.1021/ja9810686
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C20 H36 F4 I2 N2 O6'
_chemical_formula_weight         730.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000
_cell_angle_beta                 123.17(1)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.9170(20)
_cell_length_b                   23.7780(20)
_cell_length_c                   8.7140(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2760.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.466
_diffrn_measured_fraction_theta_max 0.466
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5457
_diffrn_reflns_theta_full        66.98
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    18.457
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_F_000             1440
_refine_diff_density_max         1.035
_refine_diff_density_min         -2.396
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2299
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.213
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1478P)^2^+34.3562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1953
_refine_ls_wR_factor_ref         0.2132
_reflns_number_gt                1756
_reflns_number_total             2299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9810686_2.cif
_cod_data_source_block           5a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1478P)^2^+34.3562P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1478P)^2^+34.3562P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2760.6(4)
_cod_database_code               4116807