Diaquabis(5-carboxy-2-methyl-1<i>H</i>-imidazole-4-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)manganese(II)
Zeng, Jian-Zhong; Yi, Xiu-Guang; Lin, Jun-Yue; Ying, Shao-Ming; Huang, Gan-Sheng; Acta Crystallographica Section E 64 (2008) m476–; doi:10.1107/S160053680800411X

data_2217821
_publ_section_title
Diaquabis(5-carboxy-2-methyl-1<i>H</i>-imidazole-4-carboxylato-\k^2^<i>N</i>^3^,<i>O</i>^4^)manganese(II)
_journal_coeditor_code           RZ2194
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m476
_journal_paper_doi               10.1107/S160053680800411X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C6 H5 N2 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C12 H14 Mn N4 O10'
_chemical_formula_sum            'C12 H14 Mn N4 O10'
_chemical_formula_weight         429.21
_chemical_name_systematic
;
Diaquabis(5-carboxy-2-methyl-1H-imidazole-4-carboxylato-
\k^2^N^3^,O^4^)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                 101.355(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.2047(12)
_cell_length_b                   9.1607(9)
_cell_length_c                   7.3860(7)
_cell_measurement_reflns_used    3147
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.80
_cell_volume                     809.62(14)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Version 5.1; Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Version 5.1; Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5936
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        <0.1%
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.9016
_exptl_absorpt_correction_T_min  0.7778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0578P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                1387
_reflns_number_total             1931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rz2194.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217821
_cod_database_fobs_code          2217821