Lewis-base stabilized diiodine adducts with N-heterocyclic chalcogenamides.
Tretiakov, Mykyta; Shermolovich, Yuriy G.; Singh, Amit Pratap; Samuel, Prinson P.; Roesky, Herbert W.; Niepötter, Benedikt; Visscher, Arne; Stalke, Dietmar; Dalton transactions (Cambridge, England : 2003) 42 (2013) 12940–12946; doi:10.1039/c3dt51309b

data_7023413
_publ_section_title
;
 Lewis-base stabilized diiodine adducts with N-heterocyclic
 chalcogenamides.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12940
_journal_page_last               12946
_journal_paper_doi               10.1039/c3dt51309b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C23 H35 I2 N S'
_chemical_formula_sum            'C23 H35 I2 N S'
_chemical_formula_weight         611.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                91.69(2)
_cell_angle_beta                 100.62(2)
_cell_angle_gamma                103.70(2)
_cell_formula_units_Z            2
_cell_length_a                   9.520(2)
_cell_length_b                   11.141(2)
_cell_length_c                   12.138(2)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.238
_cell_measurement_theta_min      2.291
_cell_volume                     1225.7(4)
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V7.68A'
_computing_molecular_graphics    'Mercury Version 2.4'
_computing_publication_material  'Mercury Version 2.4'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            50088
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         1.351
_diffrn_source                   'INCOATEC Ag Microsource'
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8996
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         9450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+0.1201P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0552
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7716
_reflns_number_total             9450
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt51309b.txt
_cod_data_source_block           6
_cod_database_code               7023413
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.886