Diaqua[5,5'-dicarboxy-2,2'-(propane-1,3-diyl)bis(1<i>H</i>-imidazole-4-carboxylato)]manganese(II)
Yang, Huai-Xia; Zhou, Xiaoli; Jin, Guanghua; Meng, Xiang-Ru; Acta Crystallographica Section E 67 (2011) m560–; doi:10.1107/S1600536811012566

data_2230168
_publ_section_title
;
 Diaqua[5,5'-dicarboxy-2,2'-(propane-1,3-diyl)bis(1<i>H</i>-imidazole-4-carboxylato)]manganese(II)
;
_journal_coeditor_code           WM2475
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m560
_journal_paper_doi               10.1107/S1600536811012566
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C13 H10 N4 O8) (H2 O)2]'
_chemical_formula_moiety         'C13 H14 Mn N4 O10'
_chemical_formula_sum            'C13 H14 Mn N4 O10'
_chemical_formula_weight         441.22
_chemical_name_systematic
;
Diaqua[5,5'-dicarboxy-2,2'-(propane-1,3-diyl)bis(1<i>H</i>-imidazole-4-
carboxylato)]manganese(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 97.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.620(3)
_cell_length_b                   8.5310(17)
_cell_length_c                   12.739(3)
_cell_measurement_reflns_used    2738
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9444
_cell_measurement_theta_min      2.6278
_cell_volume                     1684.6(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'XP in 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_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn'
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3426
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.8284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2006)'
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0405P)^2^+1.7694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                1265
_reflns_number_total             1464
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2475.cif
_cod_data_source_block           I
_cod_original_cell_volume        1684.7(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2230168
_cod_database_fobs_code          2230168