The twofold superstructure of titanium(III) oxybromide at <i>T</i> = 17.5 K
Palatinus, Lukáš; Schönleber, Andreas; van Smaalen, Sander; Acta Crystallographica Section C 61 (2005) i47–i48; doi:10.1107/S010827010500867X

data_2014900
_publ_section_title
;
 The twofold superstructure of titanium(III) oxybromide at <i>T</i> =
 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 <i>et al.</i>, 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 \w 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 <i>et al.</i>, 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/[\s^2^(F)+0.0004F^2^]
_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>3\s(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