#------------------------------------------------------------------------------
#$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003502.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003502
_journal_name_full    'Acta Crystallographica'
_journal_year         1995
_journal_volume    	C51
_journal_page_first    	954
_journal_page_last    	956
_publ_section_title
;
Bromure de Benzodod\'ecinium Monohydrat\'e
;
_chemical_formula_moiety    	'C21 H38 N 1+ , Br 1-, H2 O'
_chemical_formula_sum    	'C21 H40 Br N O'
_chemical_formula_weight    	402.5
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	8.261(4)
_cell_length_b    	8.847(4)
_cell_length_c    	17.807(7)
_cell_angle_alpha    	95.19(3)
_cell_angle_beta    	95.14(3)
_cell_angle_gamma    	113.90(4)
_cell_volume    	1174(2)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.139
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	5.65
_cell_measurement_theta_max    	12.55
_exptl_absorpt_coefficient_mu    	1.74
_cell_measurement_temperature    	292
_exptl_crystal_description    	'parall\'el\'epip\`ede'
_exptl_crystal_size_max    	0.33
_exptl_crystal_size_mid    	0.18
_exptl_crystal_size_min    	0.15
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'incolore'
_chemical_compound_source
;\'evaporation d'une solution dans
l'\'ethanol
;
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\q/2\q'
_exptl_absorpt_correction_type    	'empirique (DIFABS; Walker & Stuart,1983)'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	2176
_reflns_number_total    	2176
_reflns_number_observed    	1118
_reflns_observed_criterion    	I>2\s(I)
_diffrn_reflns_av_R_equivalents    	?
_diffrn_reflns_theta_max    	20
_diffrn_reflns_limit_h_min    	-7
_diffrn_reflns_limit_h_max    	7
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	8
_diffrn_reflns_limit_l_min    	-16
_diffrn_reflns_limit_l_max    	16
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	120
_diffrn_standards_decay_%    	-8.5
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.068
_refine_ls_wR_factor_obs    	0.056
_refine_ls_goodness_of_fit_obs    	1.67
_refine_ls_number_reflns    	1118
_refine_ls_number_parameters    	217
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'1/({[F^2^+2F\s(F)]^1/2^-F}^2^+1)'
_refine_ls_shift/esd_max    	0.09
_refine_diff_density_max    	0.42(7)
_refine_diff_density_min    	-0.40(7)
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    Br 0.5830(2) 0.3225(2) 0.8894(1) 7.62(5)
    C1 0.394(2) 0.781(1) 0.8236(7) 5.9(4)
    C2 0.431(2) 0.644(1) 0.8172(8) 7.4(4)
    C3 0.464(2) 0.587(2) 0.7496(8) 7.9(5)
    C4 0.450(2) 0.657(2) 0.6833(8) 8.7(5)
    C5 0.416(2) 0.796(2) 0.6897(9) 9.0(5)
    C6 0.386(2) 0.859(1) 0.7591(8) 7.7(5)
    C7 0.359(1) 0.849(1) 0.8968(7) 5.5(4)
    N8 0.162(1) 0.777(1) 0.9116(5) 5.2(3)
    C9 0.099(2) 0.589(1) 0.9129(7) 6.4(4)
    C10 0.153(2) 0.860(1) 0.9885(7) 6.8(5)
    C11 0.040(1) 0.802(1) 0.8504(7) 5.4(4)
    C12 0.065(1) 0.983(1) 0.8467(7) 5.4(4)
    C13 -0.043(2) 0.994(1) 0.7764(8) 7.0(4)
    C14 -0.024(2) 1.171(1) 0.7738(7) 7.1(4)
    C15 -0.112(2) 1.195(1) 0.7000(8) 7.9(5)
    C16 -0.086(2) 1.372(1) 0.6952(8) 7.9(5)
    C17 -0.159(2) 1.401(2) 0.6191(8) 9.5(5)
    C18 -0.135(2) 1.574(1) 0.6131(8) 8.1(5)
    C19 -0.210(2) 1.599(2) 0.5368(9) 10.3(6)
    C20 -0.204(2) 1.767(2) 0.529(1) 10.9(6)
    C21 -0.292(3) 1.781(2) 0.455(1) 17.9(8)
    C22 -0.306(3) 1.923(3) 0.445(2) 22(1)
    O 0.289(1) 0.310(1) 0.0049(6) 10.(4)
    H2 0.432 0.591 0.861 8.0
    H3 0.501 0.488 0.750 9.3
    H4 0.468 0.616 0.637 9.8
    H5 0.406 0.855 0.649 9.4
    H6 0.354 0.960 0.765 8.1
    H7 0.403 0.973 0.903 6.7
    H'7 0.430 0.834 0.942 6.7
    H9 -0.011 0.512 0.927 7.6
    H'9 0.081 0.541 0.855 7.6
    H"9 0.196 0.593 0.956 7.6
    H10 0.188 0.812 1.030 7.7
    H'10 0.035 0.847 0.990 7.7
    H"10 0.255 0.974 1.001 7.7
    H11 -0.074 0.741 0.856 6.2
    H'11 0.063 0.751 0.802 6.2
    H12 0.183 1.054 0.846 7.3
    H'12 0.026 1.016 0.890 7.3
    H13 -0.171 0.920 0.775 8.6
    H'13 0.004 0.958 0.736 8.6
    H14 0.103 1.245 0.782 9.0
    H'14 -0.077 1.203 0.812 9.0
    H15 -0.236 1.130 0.692 10.3
    H'15 -0.057 1.162 0.662 10.3
    H16 0.040 1.444 0.706 9.7
    H'16 -0.143 1.413 0.728 9.7
    H17 -0.287 1.336 0.606 12.0
    H'17 -0.105 1.370 0.584 12.0
    H18 -0.005 1.644 0.623 10.5
    H'18 -0.195 1.604 0.651 10.5
    H19 -0.329 1.520 0.528 12.0
    H'19 -0.145 1.557 0.501 12.0
    H20 -0.071 1.839 0.538 14.3
    H'20 -0.260 1.794 0.566 14.3
    H21 -0.404 1.696 0.432 22.0
    H'21 -0.197 1.780 0.424 22.0
    H22 -0.310 1.977 0.481 22.3
    H'22 -0.430 1.917 0.421 22.3
    H"22 -0.227 1.987 0.418 22.3
    H23 0.180 0.245 0.020 11.9
    H'23 0.270 0.356 -0.038 11.9