A new dinuclear Mn^II^ compound with intermolecular π–π interactions
Guang-Bo Che; Chun-Bo Liu; Acta Crystallographica Section E 62 (2006) m1728–m1730; doi:10.1107/S1600536806024871

data_2209847
_publ_section_title
;
 A new dinuclear Mn^II^ compound with intermolecular \p--\p
 interactions
;
_journal_coeditor_code           HB2098
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1728
_journal_page_last               m1730
_journal_paper_doi               10.1107/S1600536806024871
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Mn2 (C7 H3 N O4)2 (C14 H8 N4)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C42 H26 Mn2 N10 O10, 2H2 O'
_chemical_formula_sum            'C42 H30 Mn2 N10 O12'
_chemical_formula_weight         976.64
_chemical_name_systematic
;
bis(\m-pyridine-2,5-dicarboxylato)bis[aqua(pyrazino[2,3-
f][1,10]phenanthroline)manganese(II)] dihydrate
;
_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                95.71(3)
_cell_angle_beta                 94.42(3)
_cell_angle_gamma                109.47(3)
_cell_formula_units_Z            1
_cell_length_a                   7.3813(15)
_cell_length_b                   10.044(2)
_cell_length_c                   14.052(3)
_cell_measurement_reflns_used    6037
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     970.6(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_sigmaI/netI    0.1133
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9612
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4413
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0642
_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^)+(0.05P)^2^+0.1792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                2620
_reflns_number_total             4413
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2098.cif
_cod_data_source_block           I
_cod_database_code               2209847
_cod_database_fobs_code          2209847