(μ-Ethane-1,1,2,2-tetracarboxylato)bis[tetraaquamanganese(II)]
Xue, Meng-Wei; Chen, Chang-Yun; Acta Crystallographica Section E 67 (2011) m449–; doi:10.1107/S1600536811008063

data_2229790
_publ_section_title
;
 (\m-Ethane-1,1,2,2-tetracarboxylato)bis[tetraaquamanganese(II)]
;
_journal_coeditor_code           PB2059
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m449
_journal_paper_doi               10.1107/S1600536811008063
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn2 (C6 H2 O8) (H2 O)8]'
_chemical_formula_moiety         'C6 H18 Mn2 O16'
_chemical_formula_sum            'C6 H18 Mn2 O16'
_chemical_formula_weight         456.08
_chemical_name_systematic
;
(\m-Ethane-1,1,2,2-tetracarboxylato)bis[tetraaquamanganese(II)]
;
_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                108.522(3)
_cell_angle_beta                 95.068(3)
_cell_angle_gamma                97.086(3)
_cell_formula_units_Z            1
_cell_length_a                   6.2901(12)
_cell_length_b                   8.0212(15)
_cell_length_c                   8.0769(15)
_cell_measurement_reflns_used    924
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.17
_cell_measurement_theta_min      2.23
_cell_volume                     379.92(12)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1956
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.748
_exptl_absorpt_correction_T_max  0.8225
_exptl_absorpt_correction_T_min  0.7851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             232.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                1309
_reflns_number_total             1379
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pb2059.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2229790
_cod_database_fobs_code          2229790