Di-μ-acetato-κ^4^<i>O</i>:<i>O</i>'-μ-oxido-κ^2^<i>O</i>:<i>O</i>-bis[(acetic acid-κ<i>O</i>)bis(1<i>H</i>-imidazole-κ<i>N</i>^3^)magnesium(II)]
Stadie, Nicholas P.; Sanchez-Smith, Rebeca; Groy, Thomas L.; Acta Crystallographica Section E 63 (2007) m2153–m2154; doi:10.1107/S1600536807033818

data_2214777
_publ_section_title
;Di-\m-acetato-\k^4^<i>O</i>:<i>O</i>'-\m-oxido-\k^2^<i>O</i>:<i>O</i>-bis[(acetic
 acid-\k<i>O</i>)bis(1<i>H</i>-imidazole-\k<i>N</i>^3^)magnesium(II)]
;
_journal_coeditor_code           LH2433
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2153
_journal_page_last               m2154
_journal_paper_doi               10.1107/S1600536807033818
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mg2 (C2 H3 O2)2 O (C3 H4 N2)4 (C2 H4 O2)2]'
_chemical_formula_moiety         'C20 H30 Mg2 N8 O9'
_chemical_formula_sum            'C20 H30 Mg2 N8 O9'
_chemical_formula_weight         575.14
_chemical_name_systematic
;
Di-\m-acetato-\k^4^O:O'-\m-oxido-\k^2^O:O-bis[(acetic
acid-\kO)bis(1H-imidazole-\kN^3^)magnesium(II)]
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6927(14)
_cell_length_b                   19.106(3)
_cell_length_c                   16.834(3)
_cell_measurement_reflns_used    1685
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.2
_cell_measurement_theta_min      2.4
_cell_volume                     2795.8(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \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  0.1118
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10414
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1287
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0705
_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^)+(0.0579P)^2^+3.9683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                1034
_reflns_number_total             1287
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2433.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               2214777
_cod_database_fobs_code          2214777