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_7108232
_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_sum            'C36 H48 I3 N3'
_chemical_formula_weight         903.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.51(3)
_cell_angle_beta                 88.14(3)
_cell_angle_gamma                81.26(3)
_cell_formula_units_Z            2
_cell_length_a                   10.014(7)
_cell_length_b                   10.358(8)
_cell_length_c                   18.774(12)
_cell_measurement_reflns_used    3335
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      22.82
_cell_measurement_theta_min      2.35
_cell_volume                     1921(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'DIAMOND (Brandenburg, 2006)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      148(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.1495
_diffrn_reflns_av_sigmaI/netI    0.5332
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25220
_diffrn_reflns_theta_full        29.55
_diffrn_reflns_theta_max         29.55
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    2.467
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.488
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         10330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.2652
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.2100
_reflns_number_gt                4055
_reflns_number_total             10330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34346k.txt
_cod_data_source_block           Compd2b
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C36 H48 I3 N3 '
_cod_database_code               7108232