#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/64/2016462.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_2016462
loop_
_publ_author_name
'Laval, Jean Paul'
'Jennene Boukharrata, Nefla'
'Thomas, Philippe'
_publ_section_title
;
 New oxyfluorotellurates(IV): MTeO₃F (M = FeIII,
 GaIII and CrIII)
;
_journal_coeditor_code           SQ3115
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i12
_journal_page_last               i14
_journal_paper_doi               10.1107/S0108270107062683
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Ga Te O3 F'
_chemical_formula_moiety         'F Ga O3 Te'
_chemical_formula_sum            'F Ga O3 Te'
_chemical_formula_weight         264.32
_chemical_name_systematic
;
gallium(III) oxyfluorotellurates(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.952(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.0625(7)
_cell_length_b                   4.9873(7)
_cell_length_c                   12.1662(15)
_cell_measurement_reflns_used    4415
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      5.31
_cell_volume                     304.22(7)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg & Schreurs, 2000)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8547
_diffrn_reflns_theta_full        29.93
_diffrn_reflns_theta_max         29.93
_diffrn_reflns_theta_min         5.31
_exptl_absorpt_coefficient_mu    18.288
_exptl_absorpt_correction_T_max  0.6970
_exptl_absorpt_correction_T_min  0.2569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular tablet shape'
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.252
_refine_diff_density_min         -1.706
_refine_ls_extinction_coef       0.134(3)
_refine_ls_extinction_expression
Fc\^*\^=kFc[1+0.001xFc\^2\^λ\^3\^/sin(2θ)]\^-1/4\^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0243P)²+0.1503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0416
_refine_ls_wR_factor_ref         0.0420
_reflns_number_gt                831
_reflns_number_total             867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sq3115.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2016462
_cod_database_fobs_code          2016462
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_occupancy
Te Te1 0.50765(3) 0.80831(4) 0.831228(16) 0.00437(10) Uani d 1
Ga Ga1 0.46192(7) 0.74406(7) 0.57025(3) 0.00454(11) Uani d 1
F F1 0.2769(3) 1.0620(4) 0.51144(14) 0.0072(4) Uani d 1
O O1 0.3025(4) 1.1196(5) 0.84307(18) 0.0100(4) Uani d 1
O O2 0.8114(4) 0.9345(5) 0.92943(17) 0.0063(4) Uani d 1
O O3 0.6268(4) 0.9235(5) 0.70071(16) 0.0064(4) Uani d 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
Te 0.00263(13) 0.00658(16) 0.00409(13) -0.00022(6) 0.00119(7) 0.00022(6)
Ga 0.00399(17) 0.0056(2) 0.00422(18) -0.00026(12) 0.00134(12) -0.00029(11)
F1 0.0064(8) 0.0068(9) 0.0084(8) 0.0009(7) 0.0020(6) 0.0015(7)
O1 0.0089(10) 0.0129(12) 0.0087(10) 0.0049(9) 0.0031(8) -0.0002(9)
O2 0.0057(9) 0.0062(10) 0.0059(9) -0.0024(8) -0.0033(7) 0.0012(8)
O3 0.0075(9) 0.0086(11) 0.0035(9) -0.0031(8) 0.0017(7) -0.0003(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
Te Te -0.5308 1.6751 '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
O3 Te1 O1 . . 93.31(10)
O3 Te1 O2 . . 95.94(9)
O1 Te1 O2 . . 94.87(10)
O3 Ga1 O1 . 2_546 87.29(9)
O3 Ga1 O2 . 2_646 100.51(9)
O1 Ga1 O2 2_546 2_646 101.58(10)
O3 Ga1 F1 . . 93.26(9)
O1 Ga1 F1 2_546 . 97.46(9)
O2 Ga1 F1 2_646 . 156.91(8)
O3 Ga1 O2 . 4_575 176.07(9)
O1 Ga1 O2 2_546 4_575 96.62(9)
O2 Ga1 O2 2_646 4_575 78.44(9)
F1 Ga1 O2 . 4_575 86.55(8)
O3 Ga1 F1 . 3_676 86.77(8)
O1 Ga1 F1 2_546 3_676 170.05(9)
O2 Ga1 F1 2_646 3_676 87.36(9)
F1 Ga1 F1 . 3_676 74.92(8)
O2 Ga1 F1 4_575 3_676 89.39(8)
Ga1 F1 Ga1 . 3_676 105.08(8)
Te1 O1 Ga1 . 2_556 137.95(13)
Te1 O2 Ga1 . 2_656 133.73(12)
Te1 O2 Ga1 . 4_676 124.67(12)
Ga1 O2 Ga1 2_656 4_676 101.56(9)
Te1 O3 Ga1 . . 114.04(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Te1 O3 . 1.865(2)
Te1 O1 . 1.884(2)
Te1 O2 . 1.918(2)
Ga1 O3 . 1.911(2)
Ga1 O1 2_546 1.918(2)
Ga1 O2 2_646 1.923(2)
Ga1 F1 . 1.9285(19)
Ga1 O2 4_575 1.987(2)
Ga1 F1 3_676 2.0089(18)
F1 Ga1 3_676 2.0089(18)
O1 Ga1 2_556 1.918(2)
O2 Ga1 2_656 1.923(2)
O2 Ga1 4_676 1.987(2)
