Isotypic Mn^II^ and Fe^II^ binuclear complexes of the ligand 5,6-bis(pyridin-2-yl)-pyrazine-2,3-dicarboxylic acid
Alfonso, Monserrat; Stoeckli-Evans, Helen; Acta Crystallographica Section E 72 (2016) 1412–1416; doi:10.1107/S2056989016014055

data_2241844
_publ_section_title
;
 Isotypic Mn^II^ and Fe^II^ binuclear complexes of the ligand
 5,6-bis(pyridin-2-yl)-pyrazine-2,3-dicarboxylic acid
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1412
_journal_page_last               1416
_journal_paper_doi               10.1107/S2056989016014055
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Mn2 (C16 H8 N4 O4)2 (H2 O)4], 4H2 O'
_chemical_formula_moiety         'C32 H24 Mn2 N8 O12, 4(H2 O)'
_chemical_formula_sum            'C32 H32 Mn2 N8 O16'
_chemical_formula_weight         894.53
_chemical_name_systematic
'Bis[\m-5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylato]-\k^4^<i>N</i>^1^,<i>O</i>^2^,<i>N</i>^6^:<i>O</i>^3^;\k^4^<i>O</i>^3^:<i>N</i>^1^,<i>O</i>^2^,<i>N</i>^6^-bis[diaquamanganese(II)] tetrahydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                70.527(8)
_cell_angle_beta                 84.232(9)
_cell_angle_gamma                84.849(8)
_cell_formula_units_Z            1
_cell_length_a                   8.148(7)
_cell_length_b                   10.4408(13)
_cell_length_c                   11.5796(11)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.65
_cell_measurement_theta_min      14.0
_cell_volume                     922.4(8)
_computing_cell_refinement
;
<i>STADI4 Software</i> (Stoe & Cie, 1997)
;
_computing_data_collection
;
<i>STADI4 Software</i> (Stoe & Cie, 1997)
;
_computing_data_reduction
;
X-RED Software (Stoe & Cie, 1997)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015), PLATON (Spek, 2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Stoe-Siemens AED2, 4-circle'
_diffrn_measurement_method       '\w/\2q scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3244
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.073
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       block
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3244
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+1.0007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                2689
_reflns_number_total             3244
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2034sup1.cif
_cod_data_source_block           I
_cod_database_code               2241844
_cod_database_fobs_code          2241844
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.843
_shelx_hkl_checksum              16006
_shelx_res_checksum              29631
_shelxl_version_number           2014/6