The crystal structure of 1-methyl-2,4-dinitro-5-iodoimidazole, C4H3IN4O4
Lizhen, Chen; Pengbao, Lian; Jianlong, Wang; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 213–214; doi:10.1515/ncrs-2016-0209

data_8106486
_publ_section_title
;
 The crystal structure of 1-methyl-2,4-dinitro-5-iodoimidazole, C4H3IN4O4
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              213
_journal_page_last               214
_journal_paper_doi               10.1515/ncrs-2016-0209
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C4 H3 I N4 O4'
_chemical_formula_sum            'C4 H3 I N4 O4'
_chemical_formula_weight         298.00
_chemical_melting_point          493.2
_chemical_name_common            1-methyl-2,4-dinitro-5-iodoimidzole
_chemical_name_systematic
;
1-methyl-2,4-dinitro-5-iodoimidzole 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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                   9.9513(6)
_cell_length_b                   11.3365(4)
_cell_length_c                   14.3295(12)
_cell_measurement_reflns_used    2154
_cell_measurement_temperature    105.3
_cell_measurement_theta_max      29.0819
_cell_measurement_theta_min      3.0643
_cell_volume                     1616.55(18)
_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      105.3
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0193
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4081
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.07
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71499
_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    2.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.571
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1585
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0291P)^2^+4.2287P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                1465
_reflns_number_total             1585
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0209_suppl.cif
_cod_data_source_block           exp_01
_cod_original_cell_volume        1616.55(17)
_cod_database_code               8106486