#------------------------------------------------------------------------------
#$Date: 2016-02-20 17:35:30 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/44/2214421.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_2214421
loop_
_publ_author_name
'Zimmermann, Sina'
'Pantenburg, Ingo'
'Meyer, Gerd'
_publ_section_title
;
 Lutetium(III) oxide bromide, LuOBr
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i156
_journal_paper_doi               10.1107/S1600536807027821
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Lu O Br'
_chemical_formula_structural     'Br Lu O'
_chemical_formula_sum            'Br Lu O'
_chemical_formula_weight         270.88
_chemical_name_common            no
_chemical_name_systematic
;
Lutetium(III) oxide bromide
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.7646(13)
_cell_length_b                   3.7646(13)
_cell_length_c                   8.354(4)
_cell_measurement_reflns_used    1168
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      1.90
_cell_volume                     118.39(8)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_measurement_method       φ
_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  0.0989
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1046
_diffrn_reflns_theta_full        27.74
_diffrn_reflns_theta_max         27.74
_diffrn_reflns_theta_min         4.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    58.166
_exptl_absorpt_correction_T_max  0.0565
_exptl_absorpt_correction_T_min  0.0035
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]'
_exptl_crystal_colour            light-orange
_exptl_crystal_density_diffrn    7.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.547
_refine_diff_density_min         -2.538
_refine_ls_extinction_coef       0.019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.285
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0199P)²+0.8289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                107
_reflns_number_total             107
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2121.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'no' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'no' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               2214421
_cod_database_fobs_code          2214421
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-x, y+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'x, -y-1/2, z'
'y, x, 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
Lu Lu -0.2500 0.7500 0.36724(9) 0.0082(4) Uani d S 1
Br Br 0.2500 1.2500 0.1718(3) 0.0158(5) Uani d S 1
O O -0.2500 0.2500 0.5000 0.009(2) 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
Lu 0.0034(4) 0.0034(4) 0.0178(5) 0.000 0.000 0.000
Br 0.0142(6) 0.0142(6) 0.0190(9) 0.000 0.000 0.000
O 0.005(3) 0.005(3) 0.016(5) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O Lu O 9_566 1_565 75.07(2) no
O Lu O 9_566 9_466 118.99(4) no
O Lu O 1_565 9_466 75.07(2) no
O Lu O 9_566 . 75.07(2) no
O Lu O 1_565 . 118.99(4) no
O Lu O 9_466 . 75.07(2) no
O Lu Br 9_566 1_445 141.696(9) no
O Lu Br 1_565 1_445 141.696(9) no
O Lu Br 9_466 1_445 75.29(3) no
O Lu Br . 1_445 75.29(3) no
O Lu Br 9_566 . 75.29(3) no
O Lu Br 1_565 . 75.29(3) no
O Lu Br 9_466 . 141.696(9) no
O Lu Br . . 141.696(9) no
Br Lu Br 1_445 . 116.95(8) no
O Lu Br 9_566 1_455 141.696(9) no
O Lu Br 1_565 1_455 75.29(3) no
O Lu Br 9_466 1_455 75.29(3) no
O Lu Br . 1_455 141.696(9) no
Br Lu Br 1_445 1_455 74.13(4) no
Br Lu Br . 1_455 74.13(4) no
O Lu Br 9_566 1_545 75.29(3) no
O Lu Br 1_565 1_545 141.696(9) no
O Lu Br 9_466 1_545 141.696(9) no
O Lu Br . 1_545 75.29(3) no
Br Lu Br 1_445 1_545 74.13(4) no
Br Lu Br . 1_545 74.13(4) no
Br Lu Br 1_455 1_545 116.95(8) no
O Lu Lu 9_566 9_576 37.533(10) no
O Lu Lu 1_565 9_576 37.533(10) no
O Lu Lu 9_466 9_576 98.23(4) no
O Lu Lu . 9_576 98.23(4) no
Br Lu Lu 1_445 9_576 171.72(5) no
Br Lu Lu . 9_576 71.33(5) no
Br Lu Lu 1_455 9_576 109.55(3) no
Br Lu Lu 1_545 9_576 109.55(3) no
O Lu Lu 9_566 9_566 37.533(10) no
O Lu Lu 1_565 9_566 98.23(4) no
O Lu Lu 9_466 9_566 98.23(4) no
O Lu Lu . 9_566 37.533(10) no
Br Lu Lu 1_445 9_566 109.55(3) no
Br Lu Lu . 9_566 109.55(3) no
Br Lu Lu 1_455 9_566 171.72(5) no
Br Lu Lu 1_545 9_566 71.33(5) no
Lu Lu Lu 9_576 9_566 65.81(3) no
O Lu Lu 9_566 9_476 98.23(4) no
O Lu Lu 1_565 9_476 37.533(10) no
O Lu Lu 9_466 9_476 37.533(10) no
O Lu Lu . 9_476 98.23(4) no
Br Lu Lu 1_445 9_476 109.55(3) no
Br Lu Lu . 9_476 109.55(3) no
Br Lu Lu 1_455 9_476 71.33(5) no
Br Lu Lu 1_545 9_476 171.72(5) no
Lu Lu Lu 9_576 9_476 65.81(3) no
Lu Lu Lu 9_566 9_476 100.39(5) no
O Lu Lu 9_566 9_466 98.23(4) no
O Lu Lu 1_565 9_466 98.23(4) no
O Lu Lu 9_466 9_466 37.533(10) no
O Lu Lu . 9_466 37.533(10) no
Br Lu Lu 1_445 9_466 71.33(5) no
Br Lu Lu . 9_466 171.72(5) no
Br Lu Lu 1_455 9_466 109.55(3) no
Br Lu Lu 1_545 9_466 109.55(3) no
Lu Lu Lu 9_576 9_466 100.39(5) no
Lu Lu Lu 9_566 9_466 65.81(3) no
Lu Lu Lu 9_476 9_466 65.81(3) no
Lu Br Lu 1_665 1_565 74.13(4) no
Lu Br Lu 1_665 1_655 74.13(4) no
Lu Br Lu 1_565 1_655 116.95(8) no
Lu Br Lu 1_665 . 116.95(8) no
Lu Br Lu 1_565 . 74.13(4) no
Lu Br Lu 1_655 . 74.13(4) no
Lu O Lu 9_566 1_545 104.93(2) no
Lu O Lu 9_566 9_466 118.99(4) no
Lu O Lu 1_545 9_466 104.93(2) no
Lu O Lu 9_566 . 104.93(2) no
Lu O Lu 1_545 . 118.99(4) no
Lu O Lu 9_466 . 104.93(2) no
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
Lu O 9_566 2.1847(7) no
Lu O 1_565 2.1847(7) no
Lu O 9_466 2.1847(7) no
Lu O . 2.1847(7) yes
Lu Br 1_445 3.1228(15) no
Lu Br . 3.1228(15) yes
Lu Br 1_455 3.1228(15) no
Lu Br 1_545 3.1228(15) no
Lu Lu 9_576 3.4650(14) yes
Lu Lu 9_566 3.4650(14) no
Lu Lu 9_476 3.4650(13) no
Lu Lu 9_466 3.4650(14) no
Br Lu 1_665 3.1228(15) no
Br Lu 1_565 3.1228(15) no
Br Lu 1_655 3.1228(15) no
O Lu 9_566 2.1847(7) no
O Lu 1_545 2.1847(7) no
O Lu 9_466 2.1847(7) no
