#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/49/2014900.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_2014900
loop_
_publ_author_name
'Palatinus, Lukáš'
'Schönleber, Andreas'
'van Smaalen, Sander'
_publ_section_title
;
 The twofold superstructure of titanium(III) oxybromide at T =
 17.5 K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i47
_journal_page_last               i48
_journal_paper_doi               10.1107/S010827010500867X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Ti1 O1 Br1'
_chemical_formula_moiety         'Ti1 O1 Br1'
_chemical_formula_sum            'Br O Ti'
_chemical_formula_weight         143.8
_chemical_name_common            Titanium(III)-oxybromide
_chemical_name_systematic
;
titanium(III) oxybromide
;
_space_group_crystal_system      monoclinic
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2x 2xabv'
_symmetry_space_group_name_H-M   'P 21/m 1 1'
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.7852(12)
_cell_length_b                   6.9366(9)
_cell_length_c                   8.501(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    17.5
_cell_measurement_theta_max      23.014
_cell_measurement_theta_min      10.040
_cell_volume                     223.21(11)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Eichhorn, 1996)'
_computing_data_reduction
'REDUCE (Eichhorn, 1991) and JANA2000 (Petricek et al., 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  JANA2000
_computing_structure_refinement  JANA2000
_computing_structure_solution    'program (reference)?'
_diffrn_ambient_temperature      17.5
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Huber four-circle diffractometer'
_diffrn_measurement_method       'Profile data with ω scans'
_diffrn_radiation_monochromator  'double-crystal flat Si(111)'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.5
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0046
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            989
_diffrn_reflns_reduction_process
'data processed with the program Reduce (Eichorn, 1991)'
_diffrn_reflns_theta_full        19.27
_diffrn_reflns_theta_max         20.48
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.354
_exptl_absorpt_correction_T_max  0.9776
_exptl_absorpt_correction_T_min  0.4746
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Jana2000; Petricek et al., 2000)'
_exptl_crystal_colour            'translucent light brown'
_exptl_crystal_density_diffrn    4.2772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.57
_refine_ls_extinction_coef       0.09(2)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    none
_refine_ls_number_constraints    0
_refine_ls_number_parameters     21
_refine_ls_number_reflns         416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[σ²(F)+0.0004F²]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0268
_refine_ls_wR_factor_ref         0.0287
_reflns_number_gt                336
_reflns_number_total             416
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            sk1825.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_cell_volume        223.21(10)
_cod_original_formula_sum        'Br1 O1 Ti1'
_cod_database_code               2014900
_cod_database_fobs_code          2014900
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,3/4-y,-z
3 1/2-x,3/4-y,-z
4 -x,y,z
loop_
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ti1 0 0.25414(8) 0.11268(8) 0.00280(18) Uani d . 1 . . Ti
Ti2 0 0.74586(8) 0.10897(7) 0.00280(18) Uani d . 1 . . Ti
Br1 0 -0.00149(4) 0.32743(4) 0.00364(13) Uani d . 1 . . Br
Br2 0 0.50149(4) 0.33158(4) 0.00364(13) Uani d . 1 . . Br
O1 0 0.0025(2) -0.0486(3) 0.0040(6) Uani d . 1 . . O
O2 0 0.4975(2) -0.0534(3) 0.0040(6) Uani d . 1 . . O
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
_atom_site_aniso_type_symbol
Ti1 0.0020(3) 0.0020(3) 0.0045(3) 0 0 0 Ti
Ti2 0.0020(3) 0.0020(3) 0.0045(3) 0 0 0 Ti
Br1 0.0050(2) 0.0017(2) 0.0042(2) 0 0 0 Br
Br2 0.0050(2) 0.0017(2) 0.0042(2) 0 0 0 Br
O1 0.0033(11) 0.0021(10) 0.0066(9) 0 0 0 O
O2 0.0033(11) 0.0021(10) 0.0066(9) 0 0 0 O
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ti 0.176 0.230 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
O 0.004 0.003 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
Br 0.262 1.356 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 -4 -4
-2 -8 0
0 0 -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
Ti1 Br2 Ti2 . . 84.53(2) yes
Ti1 Br1 Ti2 . 1_545 87.51(2) yes
Ti1 O2 Ti2 . . 101.39(9) yes
Ti1 O1 Ti2 . 1_545 104.91(10) yes
Ti1 O1 Ti2 . 2_555 99.05(6) yes
Ti2 O1 Ti2 1_545 2_555 99.32(6) yes
Ti2 O1 Ti2 2_455 2_555 149.63(13) yes
Ti1 O2 Ti1 . 2_555 99.25(6) yes
Ti1 O2 Ti1 2_455 2_555 150.17(13) yes
Ti1 O2 Ti2 2_555 . 99.52(6) yes
Ti1 O1 Ti2 . 2_455 99.05(6) no
Ti2 O1 Ti2 1_545 2_455 99.32(6) no
Ti2 O1 Ti2 2_455 1_545 99.32(6) no
Ti2 O1 Ti2 2_555 1_545 99.32(6) no
Ti2 O1 Ti2 2_555 2_455 149.63(13) no
Ti1 O2 Ti1 2_555 . 99.25(6) no
Ti1 O2 Ti1 . 2_455 99.25(6) no
Ti1 O2 Ti1 2_455 . 99.25(6) no
Ti1 O2 Ti1 2_555 2_455 150.17(13) no
Ti1 O2 Ti2 2_455 . 99.52(6) no
Br1 Ti1 Br2 . . 86.84(2) no
Br1 Ti1 O1 . . 83.98(6) no
Br1 Ti1 O2 . . 174.08(6) no
Br1 Ti1 O2 . 2_455 100.40(6) no
Br1 Ti1 O2 . 2_555 100.40(6) no
Br2 Ti1 O1 . . 170.82(6) no
Br2 Ti1 O2 . . 87.24(6) no
Br2 Ti1 O2 . 2_455 101.13(6) no
Br2 Ti1 O2 . 2_555 101.13(6) no
O1 Ti1 O2 . . 101.94(8) no
O1 Ti1 O2 . 2_455 80.60(6) no
O1 Ti1 O2 . 2_555 80.60(6) no
O2 Ti1 O2 . 2_455 80.75(6) no
O2 Ti1 O2 . 2_555 80.75(6) no
O2 Ti1 O2 2_455 . 80.75(6) no
O2 Ti1 O2 2_455 2_555 150.17(10) no
O2 Ti1 O2 2_555 . 80.75(6) no
O2 Ti1 O2 2_555 2_455 150.17(10) no
Br1 Ti2 Br2 1_565 . 85.19(2) no
Br1 Ti2 O1 1_565 1_565 83.61(6) no
Br1 Ti2 O1 1_565 2_455 100.75(6) no
Br1 Ti2 O1 1_565 2_555 100.75(6) no
Br1 Ti2 O2 1_565 . 172.04(6) no
Br2 Ti2 O1 . 1_565 168.80(6) no
Br2 Ti2 O1 . 2_455 101.47(6) no
Br2 Ti2 O1 . 2_555 101.47(6) no
Br2 Ti2 O2 . . 86.85(6) no
O1 Ti2 O1 1_565 2_455 80.68(6) no
O1 Ti2 O1 1_565 2_555 80.68(6) no
O1 Ti2 O2 1_565 . 104.35(8) no
O1 Ti2 O1 2_455 1_565 80.68(6) no
O1 Ti2 O1 2_455 2_555 149.63(10) no
O1 Ti2 O2 2_455 . 80.83(6) no
O1 Ti2 O1 2_555 1_565 80.68(6) no
O1 Ti2 O1 2_555 2_455 149.63(10) no
O1 Ti2 O2 2_555 . 80.83(6) no
Ti1 O1 O1 . 2_445 108.92(8) no
Ti1 O1 O1 . 2_545 108.92(8) no
Ti1 O1 O2 . 2_455 45.49(4) no
Ti1 O1 O2 . 2_555 45.49(4) no
Ti2 O1 O1 1_545 2_445 45.37(4) no
Ti2 O1 O1 1_545 2_545 45.37(4) no
Ti2 O1 O2 1_545 2_455 108.62(8) no
Ti2 O1 O2 1_545 2_555 108.62(8) no
Ti2 O1 O1 2_455 2_445 53.95(4) no
Ti2 O1 O1 2_455 2_545 139.02(8) no
Ti2 O1 O2 2_455 2_455 53.56(4) no
Ti2 O1 O2 2_455 2_555 138.96(8) no
Ti2 O1 O1 2_555 2_445 139.02(8) no
Ti2 O1 O1 2_555 2_545 53.95(4) no
Ti2 O1 O2 2_555 2_455 138.96(8) no
Ti2 O1 O2 2_555 2_555 53.56(4) no
O1 O1 O1 2_445 2_545 88.22(7) no
O1 O1 O2 2_445 2_455 80.39(5) no
O1 O1 O2 2_445 2_555 143.66(11) no
O1 O1 O1 2_545 2_445 88.22(7) no
O1 O1 O2 2_545 2_455 143.66(11) no
O1 O1 O2 2_545 2_555 80.39(5) no
O2 O1 O2 2_455 2_555 88.62(7) no
O2 O1 O2 2_555 2_455 88.62(7) no
Ti1 O2 O1 . 2_455 106.60(8) no
Ti1 O2 O1 . 2_555 106.60(8) no
Ti1 O2 O2 . 2_455 45.71(4) no
Ti1 O2 O2 . 2_555 45.71(4) no
Ti1 O2 O1 2_455 2_455 53.91(4) no
Ti1 O2 O1 2_455 2_555 139.55(8) no
Ti1 O2 O2 2_455 2_455 53.54(4) no
Ti1 O2 O2 2_455 2_555 139.48(8) no
Ti1 O2 O1 2_555 2_455 139.55(8) no
Ti1 O2 O1 2_555 2_555 53.91(4) no
Ti1 O2 O2 2_555 2_455 139.48(8) no
Ti1 O2 O2 2_555 2_555 53.54(4) no
Ti2 O2 O1 . 2_455 45.61(4) no
Ti2 O2 O1 . 2_555 45.61(4) no
Ti2 O2 O2 . 2_455 106.31(8) no
Ti2 O2 O2 . 2_555 106.31(8) no
O1 O2 O1 2_455 2_555 88.62(7) no
O1 O2 O2 2_455 2_455 78.79(5) no
O1 O2 O2 2_455 2_555 141.69(11) no
O1 O2 O1 2_555 2_455 88.62(7) no
O1 O2 O2 2_555 2_455 141.69(11) no
O1 O2 O2 2_555 2_555 78.79(5) no
O2 O2 O2 2_455 2_555 88.98(7) no
O2 O2 O2 2_555 2_455 88.98(7) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 Ti2 . . 3.4110(8) yes
Ti1 Ti2 . 1_545 3.5259(8) yes
Ti1 Ti1 . 1_455 3.7852(13) yes
Ti2 Ti2 . 1_455 3.7852(13) yes
Ti1 Ti1 . 2_455 3.1723(7) yes
Ti1 Ti2 . 2_455 3.1843(7) yes
Ti2 Ti2 . 2_455 3.1976(7) yes
Ti1 O1 . . 2.219(2) yes
Ti1 O2 . . 2.201(2) yes
Ti1 O2 . 2_455 1.9586(6) yes
Ti1 O2 . 2_555 1.9586(6) yes
Ti2 O1 . 1_565 2.228(2) yes
Ti2 O1 . 2_455 1.9611(6) yes
Ti2 O1 . 2_555 1.9611(6) yes
Ti2 O2 . . 2.208(2) yes
Ti1 Br1 . . 2.5451(7) yes
Ti1 Br2 . . 2.5312(7) yes
Ti2 Br1 . 1_565 2.5535(7) yes
Ti2 Br2 . . 2.5406(7) yes
Ti1 Ti1 . 2_555 3.1723(7) no
Ti1 Ti2 . 2_555 3.1843(7) no
Ti2 Ti2 . 2_565 3.1976(7) no
O1 O1 . 2_445 2.7192(19) no
O1 O1 . 2_545 2.7192(19) no
O1 O2 . 2_455 2.7093(19) no
O1 O2 . 2_555 2.7093(19) no
O2 O2 . 2_455 2.7006(19) no
O2 O2 . 2_555 2.7006(19) no
