C—I···N short contacts as tools for the construction of the crystal packing in the crystal structure of 3,3'-(ethane-1,2-diyl)bis(6-iodo-3,4-dihydro-2<i>H</i>-1,3-benzoxazine)
Rivera, Augusto; Rojas, Jicli José; Ríos-Motta, Jaime; Bolte, Michael; Acta Crystallographica Section E 73 (2017) 664–666; doi:10.1107/S2056989017005047

data_2242219
_publ_section_title
;
 C---I&#x00B7;&#x00B7;&#x00B7;N short contacts as tools for the
 construction of the crystal packing in the crystal structure of
 3,3'-(ethane-1,2-diyl)bis(6-iodo-3,4-dihydro-2<i>H</i>-1,3-benzoxazine)
;
_journal_coeditor_code           HB7668
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              664
_journal_page_last               666
_journal_paper_doi               10.1107/S2056989017005047
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C18 H18 I2 N2 O2'
_chemical_formula_moiety         'C18 H18 I2 N2 O2'
_chemical_formula_sum            'C18 H18 I2 N2 O2'
_chemical_formula_weight         548.14
_chemical_name_systematic
;
3,3'-(Ethane-1,2-diyl)bis(6-iodo-3,4-dihydro-2<i>H</i>-1,3-benzoxazine)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 123.607(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.4200(9)
_cell_length_b                   5.9477(2)
_cell_length_c                   17.8414(8)
_cell_measurement_reflns_used    39259
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      3.34
_cell_volume                     1804.69(14)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39259
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.678
_diffrn_reflns_theta_min         3.629
_exptl_absorpt_coefficient_mu    3.498
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.270
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.347
_refine_ls_extinction_coef       0.0034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0378P)^2^+4.0804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                2456
_reflns_number_total             2531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7668sup1.cif
_cod_data_source_block           I
_cod_database_code               2242219
_cod_database_fobs_code          2242219
_shelx_estimated_absorpt_t_min   0.430
_shelx_estimated_absorpt_t_max   0.452
_shelx_hkl_checksum              1050
_shelx_res_checksum              10590