Diaquabis{5-carboxy-2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-imidazole-4-carboxylato}manganese(II)
Ding, De-Gang; Tong, Yan; Acta Crystallographica Section E 66 (2010) m517–; doi:10.1107/S1600536810012626

data_2225817
_publ_section_title
;
 Diaquabis{5-carboxy-2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-imidazole-4-carboxylato}manganese(II)
;
_journal_coeditor_code           CV2709
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m517
_journal_paper_doi               10.1107/S1600536810012626
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (C8 H6 N5 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C16 H16 Mn N10 O10'
_chemical_formula_sum            'C16 H16 Mn N10 O10'
_chemical_formula_weight         563.33
_chemical_name_systematic
;
Diaquabis{5-carboxy-2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-
imidazole-4-carboxylato}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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.70(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.730(2)
_cell_length_b                   14.498(3)
_cell_length_c                   11.588(4)
_cell_measurement_reflns_used    3276
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.83
_cell_measurement_theta_min      2.58
_cell_volume                     1054.6(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11281
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.9325
_exptl_absorpt_correction_T_min  0.8713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0245P)^2^+0.9470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                1974
_reflns_number_total             2074
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2709.cif
_cod_data_source_block           I
_cod_original_cell_volume        1054.6(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225817
_cod_database_fobs_code          2225817