Crystal structure of ammonium triiodide — N-formylformamide (1:1), NH4I3 · C2H3NO2
Hanne Nuss; Caterina Eberl; Martin Jansen; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 417–; doi:

data_8102736
_publ_section_title
;
 Crystal structure of ammonium triiodide --- N-formylformamide (1:1),
 NH4I3 &#x00B7; C2H3NO2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              417
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C2 H3 N1 O2, H4 N, I3'
_chemical_formula_sum            'C2 H7 I3 N2 O2'
_chemical_formula_weight         471.80
_chemical_name_systematic        'Ammonium triiodide N-formyl-formamide adduct'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 110.4030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7290(6)
_cell_length_b                   9.0538(5)
_cell_length_c                   12.3633(7)
_cell_measurement_reflns_used    8135
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.729
_cell_measurement_theta_min      2.852
_cell_volume                     1020.69(10)
_computing_cell_refinement       'SAINT, Bruker AXS'
_computing_data_collection       'Bruker Suite, Bruker AXS'
_computing_data_reduction        'SAINT, Bruker AXS'
_computing_molecular_graphics    'ATOMS 6.1 (Dowty, 2002)[6]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997) [5]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'SMART Apex 1, Bruker AXS'
_diffrn_measurement_method       \wscan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15576
_diffrn_reflns_theta_full        34.99
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         2.23
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.140
_exptl_absorpt_correction_T_max  0.4618
_exptl_absorpt_correction_T_min  0.3410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
semi-empirical absorption correction with SADABS
G.M. Sheldrick, SADABS, Version 2008/1, University
of G\"ottingen, Germany
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.736
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         4284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0333P)^2^+1.2672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                3879
_reflns_number_total             4284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3023.cff
_cod_data_source_block           ebe1_m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8102736