Triaqua[2-(carboxylatomethyliminomethyl)-4-formylphenolato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>']manganese(II) monohydrate
Jin-Hua Cai; Acta Crystallographica Section E 63 (2007) m1631–m1631; doi:10.1107/S1600536807021824

data_2213914
_publ_section_title
;Triaqua[2-(carboxylatomethyliminomethyl)-4-formylphenolato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>']manganese(II)
 monohydrate
;
_journal_coeditor_code           NG2264
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1631
_journal_page_last               m1631
_journal_paper_doi               10.1107/S1600536807021824
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C10 H7 N O4) (H2 O)3], H2 O'
_chemical_formula_moiety         'C10 H13 Mn N O7, H2 O'
_chemical_formula_sum            'C10 H15 Mn N O8'
_chemical_formula_weight         332.17
_chemical_name_systematic
;
Triaqua[2-(carboxylatomethyliminomethyl)-4-formylphenolato-
\k^3^O,N,O']manganese(II) monohydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.208(5)
_cell_length_b                   7.890(3)
_cell_length_c                   31.212(13)
_cell_measurement_reflns_used    887
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.784
_cell_measurement_theta_min      3.224
_cell_volume                     2760(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            12431
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.9521
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       layer
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2999
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0509P)^2^+0.4197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                2197
_reflns_number_total             3016
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2264.cif
_cod_data_source_block           I
_cod_database_code               2213914
_cod_database_fobs_code          2213914