[2-(3,5-Dibromo-2-oxidobenzylamino)-3-phenylpropionato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II) dihydrate
Xia, Jin Hong; Feng, Xiao-Zhen; Jin, Li-Xia; Zhang, Shu-Hua; Zheng, Liu; Acta Crystallographica Section E 63 (2007) m353–m355; doi:10.1107/S1600536806055619

data_2212023
_publ_section_title
;[2-(3,5-Dibromo-2-oxidobenzylamino)-3-phenylpropionato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)
 dihydrate
;
_journal_coeditor_code           BI2119
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m353
_journal_page_last               m355
_journal_paper_doi               10.1107/S1600536806055619
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C16 H13 Br2 N O3) (C12 H8 N2)], 2H2 O'
_chemical_formula_moiety         'C28 H21 Br2 Mn N3 O3, 2(H2 O)'
_chemical_formula_sum            'C28 H25 Br2 Mn N3 O5'
_chemical_formula_weight         698.27
_chemical_name_systematic
;
[2-(3,5-Dibromo-2-oxidobenzylamino)-3-phenylpropionato-\k^3^O,N,O'](1,10-
phenanthroline-\k^2^N,N')manganese(II) dihydrate
;
_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                   11.199(3)
_cell_length_b                   18.962(2)
_cell_length_c                   26.932(3)
_cell_measurement_reflns_used    3852
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.755
_cell_measurement_theta_min      2.242
_cell_volume                     5719.2(18)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.1184
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28160
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.298
_exptl_absorpt_correction_T_max  0.337
_exptl_absorpt_correction_T_min  0.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.481
_refine_diff_density_min         -0.925
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5044
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0776P)^2^+33.98P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.2119
_reflns_number_gt                2646
_reflns_number_total             5044
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2119.cif
_cod_data_source_block           I
_cod_original_cell_volume        5719.4(17)
_cod_database_code               2212023
_cod_database_fobs_code          2212023