Crystal structure of 2,5-diiodo-4-nitro-1H-imidazole hemihydrate, C6H4I4N6O5
Lizhen, Chen; Pengbao, Lian; Jianlong, Wang; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 337–338; doi:10.1515/ncrs-2016-0211

data_8106529
_publ_section_title
;
 Crystal structure of 2,5-diiodo-4-nitro-1H-imidazole hemihydrate,
 C6H4I4N6O5
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              337
_journal_page_last               338
_journal_paper_doi               10.1515/ncrs-2016-0211
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C3 H I2 N3 O2, 0.5(H2 O)'
_chemical_formula_sum            'C3 H2 I2 N3 O2.5'
_chemical_formula_weight         373.87
_chemical_melting_point          498.2
_chemical_name_common            2,5-diiodo-4-nitroimidzole
_chemical_name_systematic        2,5-diiodo-4-nitroimidzole
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Olex2 1.1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.6477(8)
_cell_length_b                   8.1899(4)
_cell_length_c                   12.2143(6)
_cell_measurement_reflns_used    1955
_cell_measurement_temperature    105.0
_cell_measurement_theta_max      29.3298
_cell_measurement_theta_min      2.9555
_cell_volume                     1665.33(14)
_computing_cell_refinement       CrysAlis^Pro^
_computing_data_collection       CrysAlis^Pro^
_computing_data_reduction        CrysAlis^Pro^
_computing_molecular_graphics    OLEX2
_computing_publication_material  OLEX2
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-2007
_diffrn_ambient_temperature      105.0
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5074
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,Version 1.171.35.11 
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.014
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2623
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+0.0000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                2415
_reflns_number_total             2623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0211_suppl.cif
_cod_data_source_block           exp_01
_cod_depositor_comments
;

2025-04-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C6 H4 I4 N6 O5'
_cod_original_formula_weight         747.75
_cod_original_formula_moiety         '2(C3 H I2 N3 O2), H2 O'
_cod_original_formula_units_Z            4
_cod_database_code               8106529