Structure redetermination of SrS~2~O~6~.4H~2~O
Fábry, J.; Acta Crystallographica Section B 51 (1995) 23–30; doi:10.1107/S010876819400769X

data_2101263
_publ_section_title
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 Structure redetermination of SrS~2~O~6~.4H~2~O
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              23
_journal_page_last               30
_journal_paper_doi               10.1107/S010876819400769X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'Sr S2 O6 , 4H2 O'
_chemical_formula_sum            'H8 O10 S2 Sr'
_chemical_formula_weight         319.79
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_type_scat_source           'Cromer & Mann (1968)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   12.692(5)
_cell_length_b                   12.692(5)
_cell_length_c                   19.186(9)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    290
_cell_measurement_theta_max      19
_cell_measurement_theta_min      10
_cell_volume                     2676.5(19)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a~1,2~
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16058
_diffrn_reflns_theta_max         29.95
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  '? counts/'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.342
_exptl_absorpt_correction_T_max  0.172
_exptl_absorpt_correction_T_min  0.146
_exptl_crystal_colour            'colourless, transparent'
_exptl_crystal_density_diffrn    2.380
_exptl_crystal_description       'ground to sphere'
_exptl_crystal_size_rad          0.22
_refine_diff_density_max         3.36
_refine_diff_density_min         -3.05
_refine_ls_goodness_of_fit_obs   2.08
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     468
_refine_ls_number_reflns         10330
_refine_ls_R_factor_obs          0.1109
_refine_ls_shift/esd_max         .03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+(0.01|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0589
_reflns_number_observed          5789
_reflns_number_total             10330
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sh1083.cif
_cod_data_source_block           sh1083a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+(0.01|F~o~|^2^]'
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~)+(0.01|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2676
_cod_database_code               2101263