<i>cis</i>-Diaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(pyridine-2,5-dicarboxylato-κ^2^<i>N</i>,<i>O</i>)manganese(II) monohydrate
Shu-Min Zhao; Tian-Xing Wu; Acta Crystallographica Section E 62 (2006) m508–m510; doi:10.1107/S1600536806002510

data_2208399
_publ_section_title
;<i>cis</i>-Diaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(pyridine-2,5-dicarboxylato-\k^2^<i>N</i>,<i>O</i>)manganese(II)
 monohydrate
;
_journal_coeditor_code           OM6284
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m508
_journal_page_last               m510
_journal_paper_doi               10.1107/S1600536806002510
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Mn (C7 H3 N O4 ) (C12 H8 N2) (H2 O)2], H2 O'
_chemical_formula_moiety         'C19 H15 Mn N3 O6, H2 O'
_chemical_formula_sum            'C19 H17 Mn N3 O7'
_chemical_formula_weight         454.30
_chemical_name_systematic
;
cis-Diaqua(1,10-phenanthroline-\k^2^N,N')(pyridine-2,5-dicarboxylato-
\k^2^N,O)manganese(II) monohydrate
;
_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                90.141(4)
_cell_angle_beta                 92.127(3)
_cell_angle_gamma                90.4630(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4549(3)
_cell_length_b                   10.2413(4)
_cell_length_c                   12.4397(9)
_cell_measurement_reflns_used    3497
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.6
_cell_volume                     949.06(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8776
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             466.00
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0506P)^2^+0.3299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                3652
_reflns_number_total             4176
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6284.cif
_cod_data_source_block           I
_cod_database_code               2208399
_cod_database_fobs_code          2208399