Selective encapsulation of volatile and reactive methyl iodide
Yih-Chern Horng; Pin-Shen Huang; Chang-Chih Hsieh; Chih-Hong Kuo; Ting-Shen Kuo; Chem.Commun. 48 (2012) 8844–; doi:10.1039/c2cc34346k

data_7108229
_publ_section_title
;
 Selective encapsulation of volatile and reactive methyl iodide
;
_journal_name_full               Chem.Commun.
_journal_page_first              8844
_journal_paper_doi               10.1039/c2cc34346k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C67 H75 I1 N6 S6'
_chemical_formula_sum            'C67 H75 I N6 S6'
_chemical_formula_weight         1283.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   17.8042(2)
_cell_length_b                   17.8042(2)
_cell_length_c                   47.6257(12)
_cell_measurement_reflns_used    4626
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18.508
_cell_measurement_theta_min      2.623
_cell_volume                     13074.3(4)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            26581
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.9473
_exptl_absorpt_correction_T_min  0.8938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2003 '
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4476
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_platon_squeeze_details
; 
?
;
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1618P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2291
_refine_ls_wR_factor_ref         0.2543
_reflns_number_gt                1320
_reflns_number_total             2580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34346k.txt
_cod_data_source_block           Compd1-MeI
_cod_original_cell_volume        13074.2(4)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'C67 H75 I1 N6 S6'
_cod_database_code               7108229