Structural motifs of diiodine complexes with amides and thioamides
Parigoridi, Ioanna-Efpraxia; Corban, Ghada J.; Hadjikakou, Sotiris K.; Hadjiliadis, Nick; Kourkoumelis, Nikolaos; Kostakis, George; Psycharis, Vassilis; Raptopoulou, Catherine P.; Kubicki, Maciej; Dalton Transactions  (2008) 5159–5165; doi:10.1039/b805825c

data_7004336
_publ_section_title
;
 Structural motifs of diiodine complexes with amides and thioamides
;
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              5159
_journal_page_last               5165
_journal_paper_doi               10.1039/b805825c
_journal_year                    2008
_chemical_formula_moiety         'C4 H5 N2 O, 0.5(I2), Cl'
_chemical_formula_sum            'C4 H5 Cl I N2 O'
_chemical_formula_weight         259.45
_chemical_name_common            'Di-2-pyrymidonium dichloride-di-iodide'
_chemical_name_systematic
;
Di-2-pyrymidonium dichloride-di-iodide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 102.55(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.849(2)
_cell_length_b                   10.448(2)
_cell_length_c                   9.570(3)
_cell_measurement_reflns_used    2251
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     766.0(3)
_computing_cell_refinement
;
CrysAlis RED Version 1.171.29.9
Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD Version 1.171.29.9
Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED Version 1.171.29.9
Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'XP (Siemens, 1989)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(1)
_diffrn_detector_area_resol_mean 8.1929
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'KUMA KM4CCD'
_diffrn_measurement_method       \w-scan
_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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5992
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    4.454
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0542P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                1014
_reflns_number_total             1386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805825c.txt
_cod_data_source_block           1
_cod_original_cell_volume        766.1(3)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7004336