data_2009101
_publ_section_title
;
 Tl₂MoO₄ at 350K
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1753
_journal_page_last               1755
_journal_paper_doi               10.1107/S0108270199008616
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Tl2 Mo O4'
_chemical_formula_structural     Tl2(MoO4)
_chemical_formula_sum            'Mo O4 Tl2'
_chemical_formula_weight         568.68
_chemical_name_common            'Thallium Molybdate'
_chemical_name_systematic
;
Dithallium molybdate
;
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   6.2660(10)
_cell_length_b                   6.2660(10)
_cell_length_c                   8.103(2)
_cell_measurement_reflns_used    2313
_cell_measurement_temperature    350.0(10)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     275.52(9)
_computing_cell_refinement       EXPOSE
_computing_data_collection       'EXPOSE (Stoe, 1997)'
_computing_data_reduction        'X-RED (Stoe, 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1996)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      350.0(10)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'Imaging plate'
_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  0.115
_diffrn_reflns_av_sigmaI/netI    0.052
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2008
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        1
_diffrn_standards_number         50
_exptl_absorpt_coefficient_mu    60.489
_exptl_absorpt_correction_T_max  0.041
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'X-RED (Stoe, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    6.855
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.306
_refine_diff_density_min         -1.078
_refine_ls_extinction_coef       0.0031(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0468P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.092
_reflns_number_gt                200
_reflns_number_total             237
_reflns_threshold_expression     I>4σ(I)
_[local]_cod_data_source_file    br1242.cif
_[local]_cod_data_source_block   tmo350
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0468P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0468P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2009101
_cod_database_fobs_code          2009101
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, 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
Tl1 0 0 0 .0444(5) Uani d S 1 . . Tl
Tl2 0 0 0.5 .0620(6) Uani d S 1 . . Tl
Tl3 0.666666666666667 0.333333333333333 0.17374(10) .0568(5) Uani d S 1 . . Tl
Mo 0.666666666666667 0.333333333333333 0.6878(2) .0346(6) Uani d S 1 . . Mo
O1 0.666666666666667 0.333333333333333 0.478(2) .094(7) Uani d S 1 . . O
O2 0.1852(9) -0.1852(9) 0.2350(15) .100(4) Uani d S 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
Tl1 .0453(6) .0453(6) .0425(8) .0226(3) 0 0
Tl2 .0731(8) .0731(8) .0399(8) .0366(4) 0 0
Tl3 .0659(7) .0659(7) .0385(7) .0329(3) 0 0
Mo .0361(9) .0361(9) .0316(9) .0181(4) 0 0
O1 .124(11) .124(11) .034(9) .062(5) 0 0
O2 .137(10) .137(10) .080(8) .108(10) -.014(3) .014(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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
O2 Tl1 O2 . 7 180.0(4) yes
O2 Tl1 O2 . 2 77.9(4) yes
O2 Tl1 O2 . 8 102.1(4) yes
O2 Tl1 O2 . 3 77.9(4) no
O2 Tl1 O2 . 9 102.1(4) no
O2 Tl1 O2 12 4 102.1(4) no
O2 Tl2 O2 . 7_556 180.0(4) n
O2 Tl2 O2 . 2 72.6(4) yes
O2 Tl2 O2 . 8_556 107.4(4) yes
O2 Tl2 O1 . . 67.9(4) yes
O2 Tl2 O1 . 1_455 130.3(4) yes
O2 Tl2 O1 . 7_666 112.1(4) yes
O2 Tl2 O1 . 7_656 49.7(4) yes
O1 Mo O2 . 7_656 111.3(4) yes
O1 Mo O2 . 8_666 111.3(4) no
O1 Mo O2 . 9_556 111.3(4) no
O2 Mo O2 7_656 9_556 107.6(4) yes
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
Tl1 O2 . 2.769(10) yes
Tl1 O2 7 2.769(10) n
Tl1 O2 2 2.769(10) n
Tl1 O2 8 2.769(10) n
Tl1 O2 3 2.769(10) n
Tl1 O2 9 2.769(10) n
Tl2 O2 . 2.941(10) yes
Tl2 O2 7_556 2.941(10) n
Tl2 O2 2 2.941(10) n
Tl2 O2 8_556 2.941(10) n
Tl2 O2 3 2.941(10) n
Tl2 O2 9_556 2.941(10) n
Tl2 O1 . 3.622(10) yes
Tl2 O1 1_455 3.622(10) n
Tl2 O1 1_445 3.622(10) n
Tl2 O1 7_666 3.622(10) n
Tl2 O1 7_656 3.622(10) n
Tl2 O1 7_556 3.622(10) n
Tl3 O1 . 2.467(16) yes
Tl3 O2 . 3.178(16) yes
Tl3 O2 1_665 3.178(16) n
Tl3 O2 2_655 3.178(16) n
Tl3 O2 2 3.178(16) n
Tl3 O2 3_665 3.178(16) n
Tl3 O2 3_655 3.178(16) n
Tl3 O2 7_655 3.682(16) yes
Tl3 O2 8_665 3.682(16) n
Tl3 O2 9 3.682(16) n
Mo O1 . 1.699(16) yes
Mo O2 7_656 1.725(16) yes
Mo O2 8_666 1.725(16) n
Mo O2 9_556 1.725(16) n
O1 O2 7_656 2.83(2) yes
O1 O2 8_666 2.83(2) no
O1 O2 9_556 2.83(2) no
O2 O2 3_655 2.78(2) yes
O2 O2 2_545 2.78(2) no
