A new manganese(II) complex with the <i>m</i>-aminobenzoate anion: [aqua(3-aminobenzoato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)] 3-aminobenzoate 4.5-hydrate
Wen-Zhi Zhang; Acta Crystallographica Section E 62 (2006) m857–m859; doi:10.1107/S1600536806010245

data_2208699
_publ_section_title
;A new manganese(II) complex with the <i>m</i>-aminobenzoate anion:
 [aqua(3-aminobenzoato-\k<i>O</i>)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)]
 3-aminobenzoate 4.5-hydrate
;
_journal_coeditor_code           RZ2010
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m857
_journal_page_last               m859
_journal_paper_doi               10.1107/S1600536806010245
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Mn (C12 H8 N2)2 (C7 H6 N O2) (H2 O)] (C7 H6 N O2), 4.5H2 O'
_chemical_formula_moiety         'C31 H24 Mn N5 O3 +, C7 H6 N O2 -, 4.5H2 O'
_chemical_formula_sum            'C38 H39 Mn N6 O9.5'
_chemical_formula_weight         786.70
_chemical_name_systematic
;
[aqua(3-aminobenzoato-\k<i>O</i>)bis(1,10-phenanthroline-\k^2^<i>N</i>,\
<i>N</i>')manganese(II)] 3-aminobenzoate 4.5-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                102.56(3)
_cell_angle_beta                 102.00(3)
_cell_angle_gamma                111.91(3)
_cell_formula_units_Z            2
_cell_length_a                   12.795(3)
_cell_length_b                   12.800(3)
_cell_length_c                   13.408(3)
_cell_measurement_reflns_used    13600
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.81
_cell_volume                     1884.5(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXTL-PLUS
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotor target'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13600
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
ABSCOR (Higashi, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         8467
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0833P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                5042
_reflns_number_total             8467
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2010.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2208699