μ-Fumarato-κ^4^<i>O</i>,<i>O</i>';<i>O</i>'',<i>O</i>'''-bis[aqua(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>)(nitrato-κ^2^<i>O</i>,<i>O</i>')manganese(II)]
Lin Li; Hui Zhang; Mei-Ling Zhang; Sai Bi; Acta Crystallographica Section E 63 (2007) m3096–m3096; doi:10.1107/S1600536807059090

data_2216225
_publ_section_title
\m-Fumarato-\k^4^<i>O</i>,<i>O</i>';<i>O</i>'',<i>O</i>'''-bis[aqua(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>)(nitrato-\k^2^<i>O</i>,<i>O</i>')manganese(II)]
_journal_coeditor_code           AT2488
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3096
_journal_page_last               m3096
_journal_paper_doi               10.1107/S1600536807059090
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Mn2 (C4 H2 O4) (N O3)2 (C14 H12 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C32 H30 Mn2 N6 O12'
_chemical_formula_sum            'C32 H30 Mn2 N6 O12'
_chemical_formula_weight         800.50
_chemical_name_systematic
;
\m-Fumarato-\k^4^<i>O</i>,<i>O</i>';<i>O</i>'',<i>O</i>'''-bis[aqua(2,9-
dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>)(nitrato-
\k^2^O,O')manganese(II)]
;
_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                 113.532(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.034(2)
_cell_length_b                   9.1824(16)
_cell_length_c                   16.416(2)
_cell_measurement_reflns_used    5923
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.22
_cell_volume                     1663.1(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Siemens SMART 1000 CCD area-detector diffractometer
;
_diffrn_measurement_method       '\w scans'
_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  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8963
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.8520
_exptl_absorpt_correction_T_min  0.7226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.864
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0858P)^2^+1.1575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                2951
_reflns_number_total             3266
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2488.cif
_cod_data_source_block           I
_cod_original_cell_volume        1663.1(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216225
_cod_database_fobs_code          2216225