<i>trans</i>-Diaquabis[5-carboxy-2-(3-pyridyl)-1<i>H</i>-imidazole-4-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^]manganese(II)
Chen, Li-Zhuang; Acta Crystallographica Section E 64 (2008) m1286–; doi:10.1107/S1600536808029073

data_2219521
_publ_section_title
<i>trans</i>-Diaquabis[5-carboxy-2-(3-pyridyl)-1<i>H</i>-imidazole-4-carboxylato-\k^2^<i>N</i>^3^,<i>O</i>^4^]manganese(II)
_journal_coeditor_code           BX2177
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1286
_journal_paper_doi               10.1107/S1600536808029073
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C10 H6 N3 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C20 H16 Mn N6 O10'
_chemical_formula_sum            'C20 H16 Mn N6 O10'
_chemical_formula_weight         555.33
_chemical_name_systematic
;
<i>trans</i>-Diaquabis[5-carboxy-2-(3-pyridyl)-1<i>H</i>-imidazole-4-
carboxylato-\k^2^<i>N</i>^3^,<i>O</i>^4^]manganese(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           SHELXL97
_cell_angle_alpha                81.90(3)
_cell_angle_beta                 83.42(4)
_cell_angle_gamma                72.10(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9574(7)
_cell_length_b                   8.5636(7)
_cell_length_c                   9.4409(16)
_cell_measurement_reflns_used    1463
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.09
_cell_volume                     528.41(13)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Mercury2'
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5416
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             283
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2378
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0474
_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^)+(0.1003P)^2^+0.0122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                1871
_reflns_number_total             2378
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2177.cif
_cod_data_source_block           I
_cod_original_cell_volume        528.41(11)
_cod_database_code               2219521
_cod_database_fobs_code          2219521