Tetraaqua(2-hydroxyacetato-κ^2^<i>O</i>^1^,<i>O</i>^2^)magnesium nitrate
Liu, Wen-Jing; Wei, Zhi-Qiang; Yue, Shan-Tang; Acta Crystallographica Section E 67 (2011) m374–; doi:10.1107/S1600536811006611

data_2229392
_publ_section_title
;
 Tetraaqua(2-hydroxyacetato-\k^2^<i>O</i>^1^,<i>O</i>^2^)magnesium
 nitrate
;
_journal_coeditor_code           GO2005
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m374
_journal_paper_doi               10.1107/S1600536811006611
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mg (C2 H3 O3) (H2 O)4] N O3'
_chemical_formula_moiety         'C2 H11 Mg O7 +, N O3 -'
_chemical_formula_sum            'C2 H11 Mg N O10'
_chemical_formula_weight         233.43
_chemical_name_systematic
;
Tetraaqua(2-hydroxyacetato-\k^2^<i>O</i>^1^,<i>O</i>^2^)magnesium nitrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.839(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.777(2)
_cell_length_b                   7.171(3)
_cell_length_c                   23.045(8)
_cell_measurement_reflns_used    1638
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.84
_cell_volume                     953.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4632
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0488P)^2^+0.7836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                1424
_reflns_number_total             1713
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            go2005.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229392
_cod_database_fobs_code          2229392