Diaqua(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-3-ide-4-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)
Wu, Rentao; Huo, Yanmin; Li, Jikun; Zheng, Zebao; Acta Crystallographica Section E 64 (2008) m500–m501; doi:10.1107/S1600536808005230

data_2217805
_publ_section_title
Diaqua(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-3-ide-4-carboxylato-\k^2^<i>N</i>^3^,<i>O</i>^4^)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)
_journal_coeditor_code           OM2206
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m500
_journal_page_last               m501
_journal_paper_doi               10.1107/S1600536808005230
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C5 H2 N2 O4) (C12 H8 N2) (H2 O)2]'
_chemical_formula_moiety         'C17 H14 Mn N4 O6'
_chemical_formula_sum            'C17 H14 Mn N4 O6'
_chemical_formula_weight         425.26
_chemical_name_systematic
;
Diaqua(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-3-ide-4-carboxylato-\
\k^2^N^3^,O^4^)(1,10-phenanthroline-\k^2^N,N')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           SHELXL-97
_cell_angle_alpha                78.2780(10)
_cell_angle_beta                 82.9100(10)
_cell_angle_gamma                74.7440(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3173(2)
_cell_length_b                   8.9875(2)
_cell_length_c                   11.9509(3)
_cell_measurement_reflns_used    3161
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      2.39
_cell_volume                     841.58(4)
_computing_cell_refinement       'SMART (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART'
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9718
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.9215
_exptl_absorpt_correction_T_min  0.8855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.4894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                2539
_reflns_number_total             2950
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2206.cif
_cod_data_source_block           I
_cod_original_cell_volume        841.58(3)
_cod_database_code               2217805
_cod_database_fobs_code          2217805