Crystal structure of the pyridine–diiodine (1/1) adduct
Tuikka, Matti; Haukka, Matti; Acta Crystallographica Section E 71 (2015) o463–; doi:10.1107/S2056989015010518

data_2240823
_publ_section_title
;
 Crystal structure of the pyridine--diiodine (1/1) adduct
;
_journal_coeditor_code           RZ5157
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o463
_journal_paper_doi               10.1107/S2056989015010518
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C5 H5 N, I2'
_chemical_formula_moiety         'C5 H5 N, I2'
_chemical_formula_sum            'C5 H5 I2 N'
_chemical_formula_weight         332.90
_chemical_name_common            Diiodo-pyridine
_chemical_name_systematic
;
Pyridine--diiodine (1/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.468(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2432(6)
_cell_length_b                   4.3392(2)
_cell_length_c                   20.1953(13)
_cell_measurement_reflns_used    1865
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     801.16(8)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
Collect (Nonius, 2000)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007; Palatinus & van der Lee,
2008;
Palatinus <i>et al.</i>, 2012)
;
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6585
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_min         2.228
_exptl_absorpt_coefficient_mu    7.759
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.5740
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Bruker,2012)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    2.760
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.111
_refine_diff_density_min         -1.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0153P)^2^+9.3396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                1437
_reflns_number_total             1853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5157sup1.cif
_cod_data_source_block           I
_cod_database_code               2240823
_cod_database_fobs_code          2240823
_shelx_res_checksum              67439