#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002106.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_2002106
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 175
_journal_page_last 177
loop_
_publ_author_name
'Seetharaman, J.'
'Rajan, S.'
'Srinvasan, R.'
_chemical_formula_moiety 'C12 H16 N1 O3 +,Br1 -'
_chemical_formula_sum 'C12 H16 Br1 N1 O3'
_chemical_formula_weight 302.2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_cell_length_a 7.345(2)
_cell_length_b 8.865(3)
_cell_length_c 10.644(2)
_cell_angle_alpha 72.07(3)
_cell_angle_beta 88.69(3)
_cell_angle_gamma 78.94(4)
_cell_volume 646.68
_cell_formula_units_Z 2
_cell_measurement_reflns_used 20
_cell_measurement_theta_min 20
_cell_measurement_theta_max 30
_cell_measurement_temperature 293
_exptl_crystal_description 'Crystal shape?'
_exptl_crystal_colour 'Colourless'
_exptl_crystal_size_max 1.00
_exptl_crystal_size_mid 0.05
_exptl_crystal_size_min 0.05
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.552
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 4.34
_exptl_absorpt_correction_type 'empirical'
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_radiation_type 'CuK\a'
_diffrn_radiation_wavelength 1.5418
_diffrn_measurement_device 'Enraf-Nonius CAD-4'
_diffrn_measurement_method '\w/2\q'
_diffrn_reflns_number 2623
_diffrn_reflns_av_R_equivalents 0.013
_diffrn_reflns_theta_max 70
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_limit_l_max 12
_diffrn_standards_number 3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% <2
_reflns_number_total 2333
_reflns_number_observed 2054
_reflns_observed_criterion I>3\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.037
_refine_ls_wR_factor_obs 0.041
_refine_ls_goodness_of_fit_obs 2.3
_refine_ls_number_reflns 2054
_refine_ls_number_parameters 214
_refine_ls_hydrogen_treatment ?
_refine_ls_weighting_scheme 'w = 0.3866/[\s^2^(F)+0.005821F^2^]'
_refine_ls_shift/esd_max 0.690
_refine_diff_density_max 0.4560
_refine_diff_density_min -0.6527
_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_U_iso_or_equiv
Br .15693(5) .09131(5) .17314(4) .527(2)
C(1) -.2451(5) -.2535(5) .5350(3) .523(11)
C(2) -.2444(5) -.4077(5) .5378(3) .501(18)
C(3) -.2590(5) -.4510(4) .4247(3) .475(17)
C(4) -.2777(4) -.3381(4) .3025(3) .441(16)
C(5) -.3192(5) -.0525(4) .1607(3) .472(17)
N(6) -.2796(4) .1078(3) .1580(3) .464(14)
C(7) -.3662(5) .1577(5) .2710(4) .56(2)
C(8) -.2727(5) .0404(4) .4004(4) .533(19)
C(9) -.2682(4) -.1336(4) .4100(3) .453(17)
C(10) -.2853(4) -.1762(4) .2961(3) .415(15)
C(11) -.3433(7) .2294(5) .0292(4) .64(2)
O(12) -.2964(4) -.3776(3) .1886(2) .551(14)
C(13) -.1267(6) -.4529(5) .1484(4) .66(3)
O(14) -.2562(5) -.6149(3) .4558(3) .660(17)
C(15) -.2318(6) -.6752(5) .5960(4) .60(2)
O(16) -.2329(5) -.5440(4) .6464(3) .692(18)
H(1) -.2222(4) -.2237(4) .6109(3) .419(7)
H(5a) -.4666(5) -.0390(5) .1299(4) .588(10)
H(5b) -.2395(7) -.0830(6) .0974(6) .555(14)
H(6) -.1494(3) .0992(4) .1679(5) .447(8)
H(7a) -.3733(8) .2762(6) .2579(5) .825(15)
H(7b) -.5170(6) .1484(5) .2688(4) .544(11)
H(8a) -.3284(7) .1222(6) .3247(5) .815(12)
H(8b) -.1605(9) .0631(8) .4169(7) .86(2)
H(11a) -.2988(7) .3133(6) .0191(5) .640(15)
H(11b) -.4756(7) .2332(6) .0246(5) .883(14)
H(11c) -.3053(8) .2152(7) -.0518(7) .947(18)
H(13a) -.0823(7) -.5376(6) .2144(5) .916(15)
H(13b) -.0261(7) -.3756(6) .1341(5) .937(14)
H(13c) -.1613(6) -.4583(5) .0527(4) .539(12)
H(15a) -.3433(7) -.7304(5) .6390(5) .831(13)
H(15b) -.0976(8) -.7455(6) .6254(5) .839(15)