Crystallization and Characterization of a New Magnesium Sulfate Hydrate MgSO4·11H2O
Genceli, F. Elif; Lutz, Martin; Spek, Anthony L.; Witkamp, Geert-Jan; Crystal Growth & Design 7 (2007) 2460–; doi:10.1021/cg060794e

data_4504093
_publ_section_title
;
 Crystallization and Characterization of a New Magnesium Sulfate Hydrate
 MgSO4&#x00B7;11H2O
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2460
_journal_paper_doi               10.1021/cg060794e
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'H12 Mg O6, O4 S, 5(H2 O)'
_chemical_formula_sum            'H22 Mg O15 S'
_chemical_formula_weight         318.55
_chemical_name_systematic
; 
 ? 
;
_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_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.255(1)
_cell_angle_beta                 89.478(2)
_cell_angle_gamma                62.598(1)
_cell_formula_units_Z            2
_cell_length_a                   6.72548(7)
_cell_length_b                   6.77937(14)
_cell_length_c                   17.2898(5)
_cell_measurement_reflns_used    21622
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      39.98
_cell_measurement_theta_min      2.36
_cell_volume                     699.53(3)
_computing_cell_refinement       Peakref
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'EvalCCD, Sadabs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'coordinates taken from s3524a'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40989
_diffrn_reflns_theta_full        40.00
_diffrn_reflns_theta_max         40.00
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         8564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+0.1018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                7341
_reflns_number_total             8564
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg060794e-file002.cif
_cod_data_source_block           s3572a
_cod_original_cell_volume        699.54(3)
_cod_database_code               4504093