Tl~2~MoO~4~ at 350K
Friese, K.; Madariaga, G.; Breczewski, T.; Acta Crystallographica Section C 55 (1999) 1753–1755; doi:10.1107/S0108270199008616

data_2009101
_publ_section_title
;
 Tl~2~MoO~4~ at 350K
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_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/[\s^2^(Fo^2^)+(0.0468P)^2^] where P=(Fo^2^+2Fc^2^)/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>4\s(I)
_cod_data_source_file            br1242.cif
_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 
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_cod_database_code               2009101
_cod_database_fobs_code          2009101