The crystal structure of 3-aminopropan-1-aminium iodide, C3H11N2I
Arderne, Charmaine; Batchelor, Kyle F.; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 477–478; doi:10.1515/ncrs-2016-0327

data_8106575
_publ_section_title
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 The crystal structure of 3-aminopropan-1-aminium iodide, C3H11N2I
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              477
_journal_page_last               478
_journal_paper_doi               10.1515/ncrs-2016-0327
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C3 H11 N2, I'
_chemical_formula_sum            'C3 H11 I N2'
_chemical_formula_weight         202.04
_chemical_name_common
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3-aminopropylazanium iodide
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_chemical_name_systematic
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3-aminopropan-1-aminium iodide
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 96.501(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0152(2)
_cell_length_b                   10.1470(4)
_cell_length_c                   14.1852(5)
_cell_measurement_reflns_used    7836
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.224
_cell_measurement_theta_min      2.474
_cell_volume                     717.23(5)
_computing_cell_refinement       'SAINT v7.53A (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT v7.53A (Bruker, 2008)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14021
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_min         2.473
_exptl_absorpt_coefficient_mu    4.356
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1020 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.6874.
The \l/2 correction factor is Not present.
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_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_meas      .
_exptl_crystal_description       plate
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0830(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1788
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0174
_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^)+(0.0182P)^2^+0.1644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0390
_refine_ls_wR_factor_ref         0.0411
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1521
_reflns_number_total             1788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0327_suppl.cif
_cod_data_source_block           8cvb46_a
_cod_database_code               8106575
_shelx_estimated_absorpt_t_max   0.623
_shelx_estimated_absorpt_t_min   0.303
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 N1-H1A = N1-H1B = N1-H1C = N2-H2A = N2-H2B
 0.88 with sigma of 0.015
3.a Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2C,H2D), C3(H3A,H3B)
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_shelx_shelxl_version_number     2016/4