(6-Oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato-κ^2^<i>O</i>^5^,<i>O</i>^6^)bis[2-(2-pyridyl)-1<i>H</i>-benzimidazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]manganese(II) monohydrate
Ma, Cheng-Bing; Chen, Hui; Hu, Ming-Qiang; Chen, Chang-Neng; Acta Crystallographica Section C 67 (2011) m59–m61; doi:10.1107/S0108270111002782

data_2017975
_publ_section_title
;
 (6-Oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato-\k^2^<i>O</i>^5^,<i>O</i>^6^)bis[2-(2-pyridyl)-1<i>H</i>-benzimidazole-\k^2^<i>N</i>^2^,<i>N</i>^3^]manganese(II)
 monohydrate
;
_journal_coeditor_code           FG3213
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m59
_journal_page_last               m61
_journal_paper_doi               10.1107/S0108270111002782
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C5 H2 N2 O4) (C12 H9 N3)2], H2 O'
_chemical_formula_moiety         'C29 H20 Mn N8 O4, H2 O'
_chemical_formula_sum            'C29 H22 Mn N8 O5'
_chemical_formula_weight         617.49
_chemical_name_systematic
;(6-Oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylato-
\k^2^<i>O</i>^5^,<i>O</i>^6^)bis[2-(2-pyridyl)-1<i>H</i>-benzimidazole-
\k^2^<i>N</i>^2^,<i>N</i>^3^)manganese(II) monohydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.945(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.915(6)
_cell_length_b                   15.420(10)
_cell_length_c                   17.972(12)
_cell_measurement_reflns_used    6364
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.46
_cell_volume                     2720(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku MERCURY CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20068
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  .9810
_exptl_absorpt_correction_T_min  .9100
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tiny block'
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0654
_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^)+(0.0851P)^2^+0.6684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                4436
_reflns_number_total             6139
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3213.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               2017975
_cod_database_fobs_code          2017975