Refinement of the structure of Tl~2~AlF~5~.H~2~O
Molinier, M.; Massa, W.; Acta Crystallographica Section C 49 (1993) 782–784; doi:10.1107/S010827019201148X

data_2001808
_publ_contact_author
;
Prof.Dr.W.Massa
Fachbereich Chemie und WZMW
Philipps-Universitaet
Hans-Meerwein-Str.
D-W-3550 Marburg
F.R.G.
;
_publ_section_title
;
 Refinement of the structure of Tl~2~AlF~5~.H~2~O
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              782
_journal_page_last               784
_journal_paper_doi               10.1107/S010827019201148X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '(Tl 1+)2,(Al F5 2-)1,(H2 O)'
_chemical_formula_sum            'Al F5 H2 O Tl2'
_chemical_formula_weight         548.729
_chemical_name_systematic
;
Dithallium pentafluoroaluminate hydrate
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_creation_method           'PLATON TABLE ACC option'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.0750(10)
_cell_length_b                   8.2570(10)
_cell_length_c                   7.4820(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      7
_cell_volume                     622.42(13)
_computing_cell_refinement       'CAD4 measuring software'
_computing_data_collection       'CAD4 measuring software'
_computing_data_reduction        'XCAD4 (XXXXX, 19XX)'
_computing_publication_material  'PLATON92 (Spek, 1982)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            952
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_exptl_absorpt_coefficient_mu    52.406
_exptl_absorpt_correction_T_max  0.133
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   'Shelx76 gaussian'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.855
_exptl_crystal_description       column
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.6
_refine_diff_density_min         -3.0
_refine_ls_extinction_coef       5.9E-8(4)
_refine_ls_extinction_method     'empirical isotropic correction (SHELX76)'
_refine_ls_goodness_of_fit_obs   2.470
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     32
_refine_ls_number_reflns         393
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0382
_refine_ls_shift/esd_max         0.01
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0301
_reflns_number_observed          393
_reflns_number_total             447
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            se1018.cif
_cod_data_source_block           TLALF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' 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^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'H2 Al F5 O Tl2'
_cod_database_code               2001808