Diaqua[<i>N</i>,<i>N</i>'-(<i>o</i>-phenylene)bis(pyridine-2-carboxamidato)-<i>{κ</i>}^4^<i>N</i>]manganese(III) perchlorate
Zhang, Li-Fang; Acta Crystallographica Section E 63 (2007) m2760–m2760; doi:10.1107/S1600536807050453

data_2216021
_publ_section_title
;Diaqua[<i>N</i>,<i>N</i>'-(<i>o</i>-phenylene)bis(pyridine-2-carboxamidato)-<i>{\k</i>}^4^<i>N</i>]manganese(III)
 perchlorate
;
_journal_coeditor_code           IS2217
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2760
_journal_page_last               m2760
_journal_paper_doi               10.1107/S1600536807050453
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C18 H12 N4 O2)(H2 O)2], Cl O4'
_chemical_formula_moiety         'C18 H16 Mn N4 O4 + , Cl O4 -'
_chemical_formula_sum            'C18 H16 Cl Mn N4 O8'
_chemical_formula_weight         506.74
_chemical_name_systematic
;
Diaqua[N,N'-(o-phenylene)bis(pyridine-2-carboxamidato)-
<i>\k</i>^4^<i>N</i>]manganese(III) perchlorate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            4
_cell_length_a                   9.941(2)
_cell_length_b                   15.416(3)
_cell_length_c                   13.357(3)
_cell_measurement_reflns_used    1987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      3.05
_cell_volume                     2047.0(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0866
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13809
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0344
_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^)+(0.028P)^2^+0.6P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                1456
_reflns_number_total             1987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            is2217.cif
_cod_data_source_block           I
_cod_database_code               2216021
_cod_database_fobs_code          2216021