The Covert Water in the Structure of Sr(ReO~4~)~2~.2H~2~O: a Revision of the Sesquihydrate Model
Todorov, T.; Angelova, O.; Macícek, J.; Acta Crystallographica Section C 52 (1996) 1319–1323; doi:10.1107/S0108270195016362

data_2004954
_publ_contact_author
;
     Dr Josef Mac\'i\<cek
     Bulgarian Academy of Sciences
     Institute of Applied Mineralogy
     Rakovski str. 92
     1000 Sofia
     BULGARIA
;
_publ_section_title
;
 The Covert Water in the Structure of Sr(ReO~4~)~2~.2H~2~O: a Revision
 of the Sesquihydrate Model
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1319
_journal_page_last               1323
_journal_paper_doi               10.1107/S0108270195016362
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Sr (Re O4)2 , 2H2 O'
_chemical_formula_moiety         'Sr 2+, (Re O4 2-)2, 2(H2 O)'
_chemical_formula_sum            'H4 O10 Re2 Sr'
_chemical_formula_weight         624.04
_chemical_name_systematic        'Sr (ReO4)2 . 2H2O'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
'as coded in SDP/PDP V3.0 (Enraf-Nonius, 1985)'
_audit_creation_method
'from SDP files using KAPPA (Mac\'i\<cek, 1992. Unpublished)'
_cell_angle_alpha                90
_cell_angle_beta                 92.39(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.298(2)
_cell_length_b                   10.080(2)
_cell_length_c                   13.637(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      21.91
_cell_measurement_theta_min      20.03
_cell_volume                     1826.4(7)
_computing_data_collection       'CAD4 V5.0 (Enraf-Nonius, 1988)'
_computing_data_reduction        'SDP/PDP V3.0 (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'KAPPA (Mac\'i\<cek, 1992; Unpublished)'
_computing_structure_refinement  'SDP/PDP V3.0 (Enraf-Nonius, 1985)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'continuous scan profiles'
_diffrn_radiation_monochromator  'graphite (perpendicular mode)'
_diffrn_radiation_source         '2kW fine focus Philips tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11043
_diffrn_reflns_reduction_process
'F~obs~ = ( I~raw~/LP )^1/2^, where LP = Lorentz-polarization correction'
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        -2.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    32.49
_exptl_absorpt_correction_T_max  0.235
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_type   'empirical \y scan and spherical'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.538
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.613
_refine_diff_density_min         -5.537
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.998
_refine_ls_goodness_of_fit_obs   0.808
_refine_ls_hydrogen_treatment    'H atoms refined as riding'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     77
_refine_ls_number_reflns         3506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.102
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.323
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+(0.040*F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.191
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          3506
_reflns_number_total             5311
_reflns_observed_criterion       'I > 3.0\s(I)'
_cod_data_source_file            br1122.cif
_cod_data_source_block           LRSA4103
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+(0.040*F)^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)+(0.040*F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1826.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004954