Hexaaquamagnesium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate
Smith, Graham; Wermuth, Urs D.; Williams, Michael L.; Acta Crystallographica Section E 67 (2011) m1194–; doi:10.1107/S1600536811030777

data_2231701
_publ_section_title
;
 Hexaaquamagnesium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate
;
_journal_coeditor_code           TK2770
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1194
_journal_paper_doi               10.1107/S1600536811030777
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mg (H2 O)6] (C7 H5 O6 S)2, 2H2 O'
_chemical_formula_moiety         'H12 Mg O6 2+, 2(C7 H5 O6 S -), 2(H2 O)'
_chemical_formula_sum            'C14 H26 Mg O20 S2'
_chemical_formula_weight         602.78
_chemical_name_common
'hexaaquamagnesium 5-sulfosalicylate dihydrate'
_chemical_name_systematic
;
Hexaaquamagnesium bis(3-carboxy-4-hydroxybenzenesulfonate) 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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.472(5)
_cell_angle_beta                 78.120(4)
_cell_angle_gamma                70.131(5)
_cell_formula_units_Z            1
_cell_length_a                   6.8694(4)
_cell_length_b                   6.9069(4)
_cell_length_c                   14.3950(8)
_cell_measurement_reflns_used    4714
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.88
_cell_measurement_theta_min      3.17
_cell_volume                     620.51(7)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 1999)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8134
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         3.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                2553
_reflns_number_total             2899
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2770.cif
_cod_data_source_block           I
_cod_original_cell_volume        620.51(6)
_cod_database_code               2231701
_cod_database_fobs_code          2231701