#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/99/2209984.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_2209984
loop_
_publ_author_name
'Claville, Michelle O.'
'Payne, Roosevelt'
'Fronczek, Frank R.'
_publ_section_title
;
 (Bromomethyl)trimethylammonium tetrafluoroborate
;
_journal_coeditor_code           RZ2057
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3452
_journal_page_last               o3454
_journal_paper_doi               10.1107/S1600536806027188
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C4 H11 Br N + , B F4 -'
_chemical_formula_moiety         'C4 H11 Br N + , B F4 -'
_chemical_formula_sum            'C4 H11 B Br F4 N'
_chemical_formula_weight         239.86
_chemical_name_systematic
;
(Bromomethyl)trimethylammonium tetrafluoroborate
;
_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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 104.274(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.9478(15)
_cell_length_b                   7.7276(12)
_cell_length_c                   9.428(2)
_cell_measurement_reflns_used    1455
_cell_measurement_temperature    115
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      2.5
_cell_volume                     419.95(15)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      115
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device
'Nonius KappaCCD (with an Oxford Cryosystems Cryostream cooler)'
_diffrn_measurement_method       'ω scans with κ offsets'
_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  0.023
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9258
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         31.8
_diffrn_reflns_theta_min         3.5
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.898
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.63
_refine_ls_extinction_coef       0.0090(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.019P)²+0.2967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.053
_refine_ls_wR_factor_ref         0.056
_reflns_number_gt                1307
_reflns_number_total             1519
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz2057.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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_database_code               2209984
_cod_database_fobs_code          2209984
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
Br Br1 0.57784(5) 0.2500 0.49215(3) 0.02011(9) Uani d S 1
F F1 0.2903(3) 0.7500 0.84247(16) 0.0224(3) Uani d S 1
F F2 -0.0831(3) 0.7500 0.86145(17) 0.0254(3) Uani d S 1
F F3 0.01638(18) 0.89741(13) 0.67585(11) 0.0218(2) Uani d . 1
N N1 0.4747(3) 0.2500 0.77277(19) 0.0106(3) Uani d S 1
C C1 0.3575(4) 0.2500 0.6115(2) 0.0141(4) Uani d S 1
H H1 0.271(3) 0.353(3) 0.592(2) 0.017 Uiso d . 1
C C2 0.2836(4) 0.2500 0.8520(3) 0.0161(4) Uani d S 1
H H2A 0.349(6) 0.2500 0.951(4) 0.024 Uiso d S 1
H H2B 0.193(4) 0.350(3) 0.819(2) 0.024 Uiso d . 1
C C3 0.6206(3) 0.4091(2) 0.81503(18) 0.0151(3) Uani d . 1
H H3A 0.733(4) 0.409(3) 0.763(2) 0.023 Uiso d . 1
H H3B 0.686(4) 0.401(3) 0.914(2) 0.023 Uiso d . 1
H H3C 0.520(4) 0.505(3) 0.795(2) 0.023 Uiso d . 1
B B1 0.0567(5) 0.7500 0.7637(3) 0.0138(5) Uani d S 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
Br1 0.02883(15) 0.01919(13) 0.01553(12) 0.000 0.01160(9) 0.000
F1 0.0149(7) 0.0285(8) 0.0211(7) 0.000 -0.0008(6) 0.000
F2 0.0247(8) 0.0316(8) 0.0245(8) 0.000 0.0150(7) 0.000
F3 0.0258(6) 0.0153(5) 0.0243(5) 0.0029(4) 0.0062(4) 0.0049(4)
N1 0.0123(9) 0.0089(8) 0.0110(8) 0.000 0.0039(7) 0.000
C1 0.0134(10) 0.0172(10) 0.0119(9) 0.000 0.0034(8) 0.000
C2 0.0143(11) 0.0199(11) 0.0159(10) 0.000 0.0070(9) 0.000
C3 0.0183(8) 0.0113(7) 0.0160(7) -0.0038(6) 0.0049(6) -0.0016(6)
B1 0.0172(12) 0.0115(10) 0.0138(10) 0.000 0.0057(9) 0.000
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
C3 N1 C3 . 4_565 109.99(18) ?
C3 N1 C2 . . 109.03(11) ?
C3 N1 C2 4_565 . 109.02(11) ?
C3 N1 C1 . . 111.15(11) y
C3 N1 C1 4_565 . 111.15(11) ?
C2 N1 C1 . . 106.40(18) y
N1 C1 Br1 . . 112.14(16) y
N1 C1 H1 . . 106.7(12) ?
Br1 C1 H1 . . 107.8(12) ?
N1 C2 H2A . . 109(2) ?
N1 C2 H2B . . 106.0(13) ?
H2A C2 H2B . . 113.2(16) ?
N1 C3 H3A . . 107.6(14) ?
N1 C3 H3B . . 106.5(14) ?
H3A C3 H3B . . 111.4(19) ?
N1 C3 H3C . . 107.2(13) ?
H3A C3 H3C . . 113.5(19) ?
H3B C3 H3C . . 110.3(18) ?
F2 B1 F3 . . 110.59(14) ?
F2 B1 F3 . 4_575 110.59(14) ?
F3 B1 F3 . 4_575 109.62(19) ?
F2 B1 F1 . . 109.01(19) ?
F3 B1 F1 . . 108.48(14) ?
F3 B1 F1 4_575 . 108.48(14) ?
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
Br1 C1 . 1.927(2) y
F1 B1 . 1.405(3) ?
F2 B1 . 1.385(3) ?
F3 B1 . 1.3938(17) ?
N1 C3 . 1.5014(19) y
N1 C3 4_565 1.5014(19) ?
N1 C2 . 1.506(3) y
N1 C1 . 1.508(3) y
C1 H1 . 0.94(2) ?
C2 H2A . 0.92(3) ?
C2 H2B . 0.95(2) ?
C3 H3A . 0.92(2) ?
C3 H3B . 0.92(2) ?
C3 H3C . 0.94(2) ?
B1 F3 4_575 1.3938(17) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
C3 N1 C1 Br1 . 61.43(12) y
C3 N1 C1 Br1 4_565 -61.43(12) ?
C2 N1 C1 Br1 . 180.0 ?
