Structure of Tl~2~Mo~2~P~2~O~11~
Guesdon, A.; Borel, M. M.; Grandin, A.; Leclaire, A.; Raveau, B.; Acta Crystallographica Section C 49 (1993) 1877–1879; doi:10.1107/S0108270193004287

data_2001192
_publ_section_title
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 Structure of Tl~2~Mo~2~P~2~O~11~
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1877
_journal_page_last               1879
_journal_paper_doi               10.1107/S0108270193004287
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Mo2 O11 P2 Tl2'
_chemical_formula_weight         838.6
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 97.640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9450(10)
_cell_length_b                   10.1560(10)
_cell_length_c                   9.974(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      22
_cell_measurement_theta_min      18
_cell_volume                     998.5
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       bisect
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8805
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        <0.5
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    35.3
_exptl_absorpt_correction_T_max  0.2665
_exptl_absorpt_correction_T_min  0.18009
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    5.58
_exptl_crystal_density_meas      5.66
_exptl_crystal_description       polyhedron
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.051
_refine_diff_density_max         3.9
_refine_diff_density_min         -2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.001
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1364
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         <0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = Fsin(\q/\l)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1364
_reflns_number_total             8805
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            du1040.cif
_cod_data_source_block           du1040_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = Fsin(\q/\l)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = Fsin(\q/\l)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2001192
_cod_duplicate_entry 1001592