Hexaaquamagnesium(II) 2-methyl-5-nitrobenzenesulfonate dihydrate
Yong-Rong Xie; Gen-Wu Ge; Xiao-Yong Yuan; Dong-Bei Wan; Rui-Qing Yang; Acta Crystallographica Section E 63 (2007) m812–m814; doi:10.1107/S1600536807007283

data_2212682
_publ_section_title
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 Hexaaquamagnesium(II) 2-methyl-5-nitrobenzenesulfonate dihydrate
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_journal_coeditor_code           SG2129
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m812
_journal_page_last               m814
_journal_paper_doi               10.1107/S1600536807007283
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mg (H2 O)6] (C7 H6 N O5)2, 2H2 O'
_chemical_formula_moiety         'H12 Mg O6 2+, 2(C7 H6 N O5 S -), 2(H2 O)'
_chemical_formula_sum            'C14 H28 Mg N2 O18 S2'
_chemical_formula_weight         600.81
_chemical_name_systematic
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Hexaaquamagnesium(II) 2-methyl-5-nitrobenzenesulfonate dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.895(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.409(3)
_cell_length_b                   6.7734(16)
_cell_length_c                   15.289(4)
_cell_measurement_reflns_used    170
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      1.65
_cell_volume                     1280.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0117
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6819
_diffrn_reflns_theta_full        27.72
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.499
_exptl_crystal_size_mid          0.332
_exptl_crystal_size_min          0.207
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.643
_refine_ls_extinction_coef       0.0012
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.083P)^2^+0.5113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                2370
_reflns_number_total             2970
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2129.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212682
_cod_database_fobs_code          2212682