#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003167.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_2003167
_journal_name_full     'Acta Crystallographica'
_publ_author_name_journal_volume    	C51
_journal_year           1995
_journal_page_first    	3
_journal_page_last    	7
loop_
_publ_author_name
'Anthony C. Blackburn'
'Roger E. Gerkin'
_publ_section_title    	
;
Lithium Perbromate Monohydrate at 296 and 173 K
;
_chemical_formula_moiety    	'Li1 Br1 O4 , H2 O1'
_chemical_formula_sum    	'H2 Br1 Li1 O5'
_chemical_formula_weight    	168.86
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    'x,-y,1/2+z'
    '-x,-y,-z'
    '-x,y,1/2-z'
    '1/2+x,1/2+y,z'
    '1/2+x,1/2-y,1/2+z'
    '1/2-x,1/2-y,-z'
    '1/2-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'C 1 2/c 1'
_cell_length_a    	14.639(1)
_cell_length_b    	5.523(1)
_cell_length_c    	10.722(1)
_cell_angle_alpha    	90
_cell_angle_beta    	111.99(1)
_cell_angle_gamma    	90
_cell_volume    	803.8(2)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	2.790
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\=\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	18.5
_cell_measurement_theta_max    	19.9
_exptl_absorpt_coefficient_mu    	10.02
_cell_measurement_temperature    	296
_exptl_crystal_description    	'clear chunk'
_exptl_crystal_size_max    	0.38
_exptl_crystal_size_mid    	0.27
_exptl_crystal_size_min    	0.23
_exptl_crystal_colour    	'colorless'
_chemical_formula_moiety    	'Li1 Br1 O4 , H2 O1'
_chemical_formula_sum    	'H2 Br1 Li1 O5'
_chemical_formula_weight    	168.86
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    'x,-y,1/2+z'
    '-x,-y,-z'
    '-x,y,1/2-z'
    '1/2+x,1/2+y,z'
    '1/2+x,1/2-y,1/2+z'
    '1/2-x,1/2-y,-z'
    '1/2-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'C 1 2/c 1'
_cell_length_a    	14.551(3)
_cell_length_b    	5.504(1)
_cell_length_c    	10.641(1)
_cell_angle_alpha    	90
_cell_angle_beta    	111.93(1)
_cell_angle_gamma    	90
_cell_volume    	790.5(2)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	2.838
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\=\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	14.0
_cell_measurement_theta_max    	15.0
_exptl_absorpt_coefficient_mu    	10.18
_cell_measurement_temperature    	173
_exptl_crystal_description    	'clear chunk'
_exptl_crystal_size_max    	0.50
_exptl_crystal_size_mid    	0.38
_exptl_crystal_size_min    	0.35
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colorless'
_chemical_formula_moiety    	'C10 H14 O5 V'
_chemical_formula_sum    	'C10 H14 O5 V'
_chemical_formula_structural    	'(C5 H7 O2)2 V O'
_chemical_formula_weight    	265.16
loop_
    _symmetry_equiv_pos_as_xyz
    '   +x,   +y,   +z'
    '   -x,   -y,   -z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	8.2116(7)
_cell_length_b    	11.229(1)
_cell_length_c    	7.5178(9)
_cell_angle_alpha    	108.507(8)
_cell_angle_beta    	113.336(7)
_cell_angle_gamma    	73.187(7)
_cell_volume    	592.9(1)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.485
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'Mo K\a'
_diffrn_radiation_wavelength    	0.7107
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	15.5
_cell_measurement_theta_max    	16.9
_exptl_absorpt_coefficient_mu    	0.810
_cell_measurement_temperature    	294
_exptl_crystal_description    	'plate'
_exptl_crystal_size_max    	0.35
_exptl_crystal_size_mid    	0.25
_exptl_crystal_size_min    	0.10
_exptl_crystal_colour    	'green'
_diffrn_measurement_device    	'AFC6S'
_diffrn_measurement_method    	'\w-2\q scans'
_exptl_absorpt_correction_type    	'empirical \y-scans for 3 reflections'
_exptl_absorpt_correction_T_min    	0.947
_exptl_absorpt_correction_T_max    	1.000
_diffrn_reflns_number    	6559
_reflns_number_total    	6223
_reflns_number_observed    	2760
_reflns_observed_criterion    	'>3\sI'
_diffrn_reflns_av_R_equivalents    	0.025
_diffrn_reflns_theta_max    	37.5
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	14
_diffrn_reflns_limit_k_min    	-17
_diffrn_reflns_limit_k_max    	19
_diffrn_reflns_limit_l_min    	-12
_diffrn_reflns_limit_l_max    	11
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	200
_diffrn_standards_decay_%    	2.3
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.037
_refine_ls_wR_factor_obs    	0.035
_refine_ls_wR_factor_all    	0.041
_refine_ls_goodness_of_fit_obs    	1.87
_refine_ls_goodness_of_fit_all    	?
_refine_ls_number_reflns    	2760
_refine_ls_number_parameters    	201
_refine_ls_hydrogen_treatment    	refall
_refine_ls_weighting_scheme    	sigma
_refine_ls_shift/esd_max    	0.008
_refine_diff_density_max    	0.22
_refine_diff_density_min    	-0.29
_refine_ls_extinction_method    	none
_refine_ls_extinction_coef    	0.0
loop_
    _atom_type_symbol
    _atom_type_scat_source
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    C IntTabIV 0.003 0.002
    H IntTabIV 0.000 0.000
    O IntTabIV 0.011 0.006
    V IntTabIV 0.300 0.529
_refine_ls_abs_structure_details    	?
_refine_ls_abs_structure_Flack    	?
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1985)
;
;MSC/AFC Diffractometer Control Software
;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    V(1) 0.29030(5) 0.22315(3) 0.35637(5) 0.03519(9)
    O(1) 0.2298(2) 0.0525(1) 0.2778(2) 0.0412(4)
    O(2) 0.5343(2) 0.1371(1) 0.3499(2) 0.0412(4)
    O(3) 0.4157(2) 0.3583(1) 0.5587(2) 0.0423(4)
    O(4) 0.1216(2) 0.2685(1) 0.5049(2) 0.0425(4)
    O(5) 0.1880(2) 0.2790(1) 0.1634(2) 0.0512(5)
    C(1) 0.2163(4) -0.1638(3) 0.1322(5) 0.0575(8)
    C(2) 0.3156(3) -0.0556(2) 0.2081(3) 0.0372(5)
    C(3) 0.4877(3) -0.0749(2) 0.2012(3) 0.0418(6)
    C(4) 0.5907(3) 0.0203(2) 0.2754(3) 0.0354(5)
    C(5) 0.7800(3) -0.0125(3) 0.2768(4) 0.0482(7)
    C(6) 0.4617(5) 0.5592(3) 0.7725(5) 0.0587(9)
    C(7) 0.3527(3) 0.4552(2) 0.6755(3) 0.0382(5)
    C(8) 0.1972(3) 0.4653(2) 0.7143(3) 0.0432(6)
    C(9) 0.0934(3) 0.3703(2) 0.6354(3) 0.0363(5)
    C(10) -0.0568(3) 0.3817(2) 0.7075(4) 0.0491(7)
    H(1) 0.168(5) -0.158(3) 0.205(6) 0.13(2)
    H(2) 0.137(5) -0.162(3) -0.009(6) 0.15(1)
    H(3) 0.279(4) -0.239(3) 0.119(5) 0.10(1)
    H(4) 0.537(3) -0.159(2) 0.144(3) 0.064(7)
    H(5) 0.819(3) 0.055(2) 0.289(4) 0.071(9)
    H(6) 0.861(4) -0.051(3) 0.384(4) 0.086(9)
    H(7) 0.790(3) -0.077(3) 0.170(4) 0.083(9)
    H(8) 0.570(5) 0.533(3) 0.853(5) 0.12(1)
    H(9) 0.452(5) 0.600(3) 0.684(6) 0.14(2)
    H(10) 0.414(4) 0.626(3) 0.856(5) 0.11(1)
    H(11) 0.162(3) 0.540(2) 0.804(3) 0.056(7)
    H(12) -0.155(4) 0.337(3) 0.605(4) 0.084(9)
    H(13) -0.010(4) 0.340(3) 0.812(4) 0.085(9)
    H(14) -0.107(3) 0.470(2) 0.751(3) 0.062(7)
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_22
    _atom_site_aniso_U_23
    _atom_site_aniso_U_33
    V(1) 0.0363(2) -0.0081(1) 0.0148(1) 0.0296(2) 0.0041(1) 0.0407(2)
    O(1) 0.0385(8) -0.0090(6) 0.0207(7) 0.0322(7) 0.0019(6) 0.0547(9)
    O(2) 0.0369(7) -0.0100(6) 0.0195(7) 0.0366(7) 0.0031(6) 0.0524(9)
    O(3) 0.0416(8) -0.0142(6) 0.0188(7) 0.0401(8) 0.0000(7) 0.0471(9)
    O(4) 0.0437(8) -0.0084(6) 0.0245(7) 0.0334(7) 0.0058(7) 0.0565(9)
    O(5) 0.0568(10) -0.0107(7) 0.0109(8) 0.0469(9) 0.0141(7) 0.0476(9)
    C(1) 0.057(2) -0.019(1) 0.031(2) 0.037(1) -0.002(1) 0.082(2)
    C(2) 0.039(1) -0.0084(8) 0.0106(9) 0.0334(10) 0.0058(8) 0.038(1)
    C(3) 0.039(1) -0.0055(9) 0.0182(10) 0.035(1) 0.0010(9) 0.049(1)
    C(4) 0.0332(10) -0.0051(8) 0.0098(8) 0.042(1) 0.0102(8) 0.0307(10)
    C(5) 0.037(1) -0.006(1) 0.020(1) 0.053(1) 0.009(1) 0.057(2)
    C(6) 0.069(2) -0.032(1) 0.026(2) 0.054(2) -0.010(1) 0.056(2)
    C(7) 0.044(1) -0.0119(9) 0.0112(9) 0.037(1) 0.0053(8) 0.033(1)
    C(8) 0.050(1) -0.0091(10) 0.022(1) 0.040(1) 0.0014(9) 0.042(1)
    C(9) 0.037(1) -0.0005(8) 0.0153(9) 0.0338(10) 0.0154(9) 0.042(1)
    C(10) 0.050(1) -0.002(1) 0.032(1) 0.045(1) 0.014(1) 0.063(2)