Tetraaquabis(3,5-dinitrobenzoato-κ<i>O</i>^1^)magnesium tetrahydrate
Smith, Graham; Acta Crystallographica Section E 69 (2013) m215–; doi:10.1107/S160053681300682X

data_2237702
_publ_section_title
;
 Tetraaquabis(3,5-dinitrobenzoato-\k<i>O</i>^1^)magnesium tetrahydrate
;
_journal_coeditor_code           SJ5305
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m215
_journal_paper_doi               10.1107/S160053681300682X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Mg (C7 H3 N2 O6)2 (H2 O)4], 4H2 O'
_chemical_formula_moiety         'C14 H14 Mg N4 O16, 4(H2 O)'
_chemical_formula_sum            'C14 H22 Mg N4 O20'
_chemical_formula_weight         590.67
_chemical_name_systematic
;
Tetraaquabis(3,5-dinitrobenzoato-\k<i>O</i>^1^)magnesium tetrahydrate
;
_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                103.224(4)
_cell_angle_beta                 98.569(4)
_cell_angle_gamma                92.181(4)
_cell_formula_units_Z            2
_cell_length_a                   7.1748(3)
_cell_length_b                   11.7299(6)
_cell_length_c                   15.0103(7)
_cell_measurement_reflns_used    4480
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      28.76
_cell_measurement_theta_min      3.27
_cell_volume                     1212.62(10)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.0(10)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15059
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0457P)^2^+0.5437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                3969
_reflns_number_total             4764
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5305.cif
_cod_data_source_block           I
_cod_database_code               2237702
_cod_database_fobs_code          2237702