Triaqua[2-(4-carboxylatophenoxy)propionato-κ<i>O</i>](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II) monohydrate
Xiao, Ying-Hui; Kong, Li-Li; Gao, Shan; Acta Crystallographica Section E 63 (2007) m1587–m1588; doi:10.1107/S1600536807021101

data_2213912
_publ_section_title
;Triaqua[2-(4-carboxylatophenoxy)propionato-\k<i>O</i>](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)
 monohydrate
;
_journal_coeditor_code           NG2262
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1587
_journal_page_last               m1588
_journal_paper_doi               10.1107/S1600536807021101
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C10 H8 O5) (C12 H8 N2) (H2 O)3] , H2 O'
_chemical_formula_moiety         'C22 H22 Mn N2 O8 , H2 O'
_chemical_formula_sum            'C22 H24 Mn N2 O9'
_chemical_formula_weight         515.37
_chemical_name_systematic
;
Triaqua[2-(4-carboxylatophenoxy)propionato-\k<i>O</i>](1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')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           SHELXL97
_cell_angle_alpha                106.16(3)
_cell_angle_beta                 99.53(3)
_cell_angle_gamma                103.14(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5457(15)
_cell_length_b                   11.073(2)
_cell_length_c                   15.372(3)
_cell_measurement_reflns_used    7678
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.29
_cell_volume                     1164.8(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11565
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.730
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0275P)^2^+0.6167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                3105
_reflns_number_total             5280
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2262.cif
_cod_data_source_block           I
_cod_database_code               2213912
_cod_database_fobs_code          2213912