Structure of Magnesium Hydroxide Sulfate [2MgSO~4~.Mg(OH)~2~], and Solid Solution in Magnesium Hydroxide Sulfate Hydrate and Caminite
Fleet, Michael E.; Knipe, Stephen W.; Acta Crystallographica, Section B 53 (1997) 358–363; doi:10.1107/S0108768197000104

data_2101855
_publ_contact_author
;
     Dr. Michael E. Fleet
     Department of Earth Sciences
     The University of Western Ontario
     London, Ontario, Canada N6A 5B7
;
_publ_contact_author_email       mfleet@julian.uwo.ca
_publ_contact_author_fax         '519 661 3198'
_publ_contact_author_phone       '519 661 3184'
_publ_section_title
;
Structure of Magnesium Hydroxide Sulfate [2MgSO~4~.Mg(OH)~2~],
and Solid Solution in Magnesium Hydroxide Sulfate Hydrate and Caminite
;
_journal_date_accepted           97-01-02
_journal_date_recd_electronic    96-07-16
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              358
_journal_page_last               363
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768197000104
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '2Mg S O4 ,Mg (O H )2 '
_chemical_formula_structural     '[MgSO~4~.1/2Mg(OH)~2~]'
_chemical_formula_sum            'H2 Mg3 O10 S2'
_chemical_formula_weight         299.07
_chemical_name_common            'magnesium hydroxide sulfate'
_chemical_name_systematic        'magnesium hydroxide sulfate'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 41n 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4540(10)
_cell_length_b                   7.4540(10)
_cell_length_c                   12.885(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      14.2
_cell_volume                     716.0
_computing_cell_refinement       'CAD-4 Express (Delft Instruments, 1992)'
_computing_data_collection       'CAD-4 Express (Delft Instruments, 1992)'
_computing_data_reduction        'DATAP77 (Coppens, 1977a)'
_computing_molecular_graphics    'ATOMS (Dowty, 1989, 1995)'
_computing_structure_refinement  'LINEX77 (Coppens, 1977b)'
_computing_structure_solution    'SHELXTL/PC (Siemens, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2540
_diffrn_reflns_theta_max         40.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 500
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.04
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   'analytical, Gaussian grid'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.774
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.720
_refine_ls_extinction_coef       'g = 0.000123(2)'
_refine_ls_extinction_method     'Coppens & Hamilton (1970)'
_refine_ls_goodness_of_fit_all   1.160
_refine_ls_goodness_of_fit_obs   1.1604
_refine_ls_hydrogen_treatment
;
  H atoms: unconstrained
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_obs          0.0245
_refine_ls_shift/esd_max         0.00052
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;1/\s^2^(F),
   \s based on agreement between equivalent reflections,
   unobserved reflections given low weight
;
_refine_ls_wR_factor_all         0.0227
_refine_ls_wR_factor_obs         0.0227
_reflns_number_observed          801
_reflns_number_total             1367
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            br0053.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2101855