Diaquabis(5-carboxy-2-propyl-1<i>H</i>-imidazole-4-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>^4^)manganese(II) 3.5-hydrate
Li, Shi-Jie; Miao, Dong-Liang; Song, Wen-Dong; Li, Shi-Hong; Yan, Jian-Bin; Acta Crystallographica Section E 66 (2010) m1096–m1097; doi:10.1107/S1600536810031612

data_2227696
_publ_section_title
;
 Diaquabis(5-carboxy-2-propyl-1<i>H</i>-imidazole-4-carboxylato-\k^2^<i>N</i>^3^,<i>O</i>^4^)manganese(II)
 3.5-hydrate
;
_journal_coeditor_code           JH2190
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1096
_journal_page_last               m1097
_journal_paper_doi               10.1107/S1600536810031612
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (C8 H9 N2 O4)2 (H2 O)2], 3.5H2 O'
_chemical_formula_moiety         'C16 H22 Mn N4 O10), 3.5H2 O'
_chemical_formula_sum            'C16 H29 Mn N4 O13.5'
_chemical_formula_weight         548.37
_chemical_name_systematic
;
Diaquabis(5-carboxy-2-propyl-1<i>H</i>-imidazole-4-carboxylato-\
\k^2^<i>N</i>^3^,<i>O</i>^4^)manganese(II) 3.5-hydrate
;
_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                82.748(8)
_cell_angle_beta                 82.544(7)
_cell_angle_gamma                86.857(7)
_cell_formula_units_Z            2
_cell_length_a                   10.609(6)
_cell_length_b                   10.649(6)
_cell_length_c                   11.424(7)
_cell_measurement_reflns_used    3600
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.36
_cell_volume                     1268.5(13)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6656
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.8862
_exptl_absorpt_correction_T_min  0.8384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4508
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+0.2346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                2551
_reflns_number_total             4508
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2190.cif
_cod_data_source_block           I
_cod_database_code               2227696
_cod_database_fobs_code          2227696