Hexaaquamagnesium(II) bis(<small>D</small>-camphor-10-sulfonate)
Jeremić, Dejan; Kaluderović, Goran N.; Brčeski, Ilija; Gómez-Ruiz, Santiago; Andelković, Katarina K.; Acta Crystallographica Section E 64 (2008) m952–; doi:10.1107/S1600536808018047

data_2218787
_publ_section_title
;
 Hexaaquamagnesium(II) bis(<small>D</small>-camphor-10-sulfonate)
;
_journal_coeditor_code           PK2103
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m952
_journal_paper_doi               10.1107/S1600536808018047
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mg (H2 O)6] (C10 H15 O4 S)2'
_chemical_formula_moiety         'H12 Mg O6 2+ , 2C10 H15 O4 S -'
_chemical_formula_sum            'C20 H42 Mg O14 S2'
_chemical_formula_weight         594.97
_chemical_name_systematic
;
Hexaaquamagnesium(II) bis(D-camphor-10-sulfonate)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.1811(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.75456(10)
_cell_length_b                   7.05950(8)
_cell_length_c                   17.22794(15)
_cell_measurement_reflns_used    21884
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.21
_cell_measurement_theta_min      2.85
_cell_volume                     1427.39(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40278
_diffrn_reflns_theta_full        30.5
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.91751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.356
_refine_ls_abs_structure_details 'Flack (1983), 3459 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         8136
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0437P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.069
_reflns_number_gt                7028
_reflns_number_total             8136
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2103.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2218787
_cod_database_fobs_code          2218787