#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/01/2210107.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2210107
loop_
_publ_author_name
'Gainsford, Graeme J.'
'Kemmitt, Tim'
_publ_section_title
;
 Redetermination of trimethylammonium iodide at 93 K
;
_journal_coeditor_code           BT2152
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3723
_journal_page_last               o3724
_journal_paper_doi               10.1107/S1600536806030261
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C3 H10 N +, I -'
_chemical_formula_moiety         'C3 H10 N +, I -'
_chemical_formula_sum            'C3 H10 I N'
_chemical_formula_weight         187.02
_chemical_name_systematic
;
trimethylammonium iodide
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 103.8010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.5309(7)
_cell_length_b                   8.2737(10)
_cell_length_c                   7.1000(9)
_cell_measurement_reflns_used    1695
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.46
_cell_volume                     315.52(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 2001)'
_computing_data_reduction
'SAINT (Siemens, 2001) and SADABS (Sheldrick, 1996)'
_computing_molecular_graphics    'ORTEP-3  (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0110
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1741
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.938
_exptl_absorpt_correction_T_max  0.454
_exptl_absorpt_correction_T_min  0.304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             176
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.248
_refine_ls_extinction_coef       0.045(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0099
_refine_ls_R_factor_gt           0.0098
_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/[σ²(Fo²)+(0.0077P)²+0.1167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0236
_refine_ls_wR_factor_ref         0.0237
_reflns_number_gt                730
_reflns_number_total             735
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2152.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C3 H10 I1 N1'
_cod_database_code               2210107
_cod_database_fobs_code          2210107
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
I I1 0.03818(2) 0.2500 0.203342(18) 0.01281(8) Uani d S 1
N N1 0.5629(3) 0.2500 0.7777(3) 0.0133(3) Uani d S 1
C C1 0.7161(4) 0.2500 0.6300(3) 0.0183(4) Uani d S 1
C C2 0.4065(3) 0.10057(18) 0.7625(2) 0.0163(3) Uani d . 1
H H1 0.607(5) 0.2500 0.507(4) 0.015(6) Uiso d S 1
H H2 0.815(4) 0.155(2) 0.647(3) 0.022(5) Uiso d . 1
H H3 0.662(6) 0.2500 0.882(5) 0.022(7) Uiso d S 1
H H4 0.298(3) 0.100(2) 0.639(3) 0.015(4) Uiso d . 1
H H5 0.310(3) 0.105(2) 0.863(3) 0.016(5) Uiso d . 1
H H6 0.521(4) 0.006(3) 0.779(3) 0.021(5) Uiso d . 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I1 0.01116(10) 0.01505(10) 0.01131(10) 0.000 0.00088(5) 0.000
N1 0.0097(8) 0.0177(9) 0.0112(9) 0.000 0.0002(7) 0.000
C1 0.0143(10) 0.0242(11) 0.0180(11) 0.000 0.0069(9) 0.000
C2 0.0158(7) 0.0148(7) 0.0177(7) -0.0007(6) 0.0027(6) 0.0013(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 C2 . . 111.26(11) y
C1 N1 C2 . 4_565 111.26(11) ?
C2 N1 C2 . 4_565 111.27(17) ?
C1 N1 H3 . . 105(2) y
C2 N1 H3 . . 108.7(11) y
C2 N1 H3 4_565 . 108.7(11) ?
N1 C1 H1 . . 107.9(17) ?
N1 C1 H2 . . 108.4(13) ?
H1 C1 H2 . . 110.2(15) ?
N1 C2 H4 . . 107.6(11) ?
N1 C2 H5 . . 108.5(11) ?
H4 C2 H5 . . 110.0(16) ?
N1 C2 H6 . . 107.6(12) ?
H4 C2 H6 . . 110.5(16) ?
H5 C2 H6 . . 112.3(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 . 1.498(3) y
N1 C2 . 1.4977(18) y
N1 C2 4_565 1.4977(18) ?
N1 H3 . 0.81(3) y
C1 H1 . 0.94(3) y
C1 H2 . 0.95(2) ?
C2 H4 . 0.94(2) ?
C2 H5 . 0.99(2) ?
C2 H6 . 1.00(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H3 I1 1_656 0.81(3) 2.70(3) 3.500(2) 173(3)
