Tetraaquadiglycinemagnesium(II) hexaaquamagnesium(II) bis(sulfate)
K. Elayaraja; S. Prakash Parthiban; S. Ramalingom; G. Bocelli; S. Narayana Kalkura; Acta Crystallographica Section E 63 (2007) m2901–m2902; doi:10.1107/S1600536807052890

data_2216350
_publ_section_title
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 Tetraaquadiglycinemagnesium(II) hexaaquamagnesium(II) bis(sulfate)
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_journal_coeditor_code           CI2471
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2901
_journal_page_last               m2902
_journal_paper_doi               10.1107/S1600536807052890
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Mg (C2 H5 N O2)2 (H2 O)4] [Mg (H2 O)6] (S O4)2'
_chemical_formula_moiety
'H12 Mg O6 2+, C4 H18 Mg1 N2 O8 2+, 2(S O4 2-)'
_chemical_formula_sum            'C4 H30 Mg2 N2 O22 S2'
_chemical_formula_weight         571.04
_chemical_name_systematic
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Tetraaquadiglycinemagnesium(II) hexaaquamagnesium(II) bis(sulfate)
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_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                85.39(2)
_cell_angle_beta                 82.87(2)
_cell_angle_gamma                82.88(2)
_cell_formula_units_Z            1
_cell_length_a                   5.988(3)
_cell_length_b                   6.783(2)
_cell_length_c                   13.391(2)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      7.9
_cell_volume                     534.4(3)
_computing_cell_refinement       'AED software/Program name? (Belletti, 2004)'
_computing_data_collection       'AED software/Program name? (Belletti, 2004)'
_computing_data_reduction        'AED software/Program name? (Belletti, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens AED'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0030
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1998
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.944
_refine_diff_density_min         -1.067
_refine_ls_extinction_coef       0.37(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         1998
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1149P)^2^+0.6843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                1992
_reflns_number_total             1998
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2471.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2216350
_cod_database_fobs_code          2216350