A short dynamically symmetrical hydrogen bond in the structure of K[Mg(H~0.5~SO~4~)~2~(H~2~O)~2~]
Macíček, Josef; Gradinarov, Stefan; Bontchev, Ranko; Balarew, Christo; Acta Crystallographica Section C 50 (1994) 1185–1188; doi:10.1107/S0108270194002027

data_2009936
_publ_contact_author
;
     Dr Josef Macicek
     Bulgarian Academy of Sciences
     Institute of Applied Mineralogy
     Rakovski str. 92
     1000 Sofia
     BULGARIA
;
_publ_section_title
;
 A short dynamically symmetrical hydrogen bond in the structure of
 K[Mg(H~0.5~SO~4~)~2~(H~2~O)~2~]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1185
_journal_page_last               1188
_journal_paper_doi               10.1107/S0108270194002027
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'K2 S1 O4, Mg1 S1 O4 , 2(H2 O1)'
_chemical_formula_structural     'K1 Mg1 [H1 (S1 O4)2]2(H2 O1)'
_chemical_formula_sum            'H5 K Mg O10 S2'
_chemical_formula_weight         292.57
_chemical_name_systematic
'Potassium Magnesium Hydrogendisulfate Dihydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SDP/PDP (Enraf-Nonius, 1985)'
_audit_creation_method
'from SDP files using KAPPA (Macicek, 1992. Unpublished)'
_cell_angle_alpha                104.02(2)
_cell_angle_beta                 99.94(2)
_cell_angle_gamma                95.06(2)
_cell_formula_units_Z            1
_cell_length_a                   4.6570(10)
_cell_length_b                   5.7430(10)
_cell_length_c                   8.2140(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      21.89
_cell_measurement_theta_min      20.19
_cell_volume                     207.99(7)
_computing_data_collection       'CAD-4 Manual (Enraf-Nonius, 1988)'
_computing_data_reduction        'SDP/PDP User's Guide (Enraf-Nonius, 1985)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), STRUPLO84 (Fischer, 1985)'
_computing_publication_material  'KAPPA (Mac\'i\<cek, 1992; unpublished)'
_computing_structure_refinement  'SDP/PDP User's Guide (Enraf-Nonius, 1985)'
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w/2\q, width (0.80 +0.40tan\q)\% in \w'
_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  0.030
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2008
_diffrn_reflns_reduction_process
'F~obs~ = ( I~raw~/LP )^1/2^, where LP = Lorentz-polarization correction'
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        -0.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.22
_exptl_absorpt_correction_T_max  0.99931
_exptl_absorpt_correction_T_min  0.91447
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    2.335
_exptl_crystal_description       isometric
_exptl_crystal_F_000             148
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.380
_refine_ls_extinction_coef       3.1434E-6
_refine_ls_extinction_method     'Stout & Jensen, 1968; formula 17.16'
_refine_ls_goodness_of_fit_all   1.915
_refine_ls_goodness_of_fit_obs   1.020
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     77
_refine_ls_number_reflns         681
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.085
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         0.016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+(0.001F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.064
_refine_ls_wR_factor_obs         0.029
_reflns_number_observed          681
_reflns_number_total             1004
_reflns_observed_criterion       'I > 3.0\s(I)'
_cod_data_source_file            br1069.cif
_cod_data_source_block           LRSA0166
_cod_depositor_comments
;
 Added _atom_site_type_symbol label and values.
 Corrected value of _geom_angle_publ_flag from 'nos' to 'no'.

 Antanas Vaitkus
 2013-04-09

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+(0.001F)^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)+(0.001F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        208.0(2)
_cod_original_formula_sum        'K1 Mg1 S2 O10 H5'
_cod_database_code               2009936