Aqua{2,2-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}(3-nitrobenzoato)manganese(III)
Thampidas, V. S; Radhakrishnan, T.; Pike, Robert D.; Acta Crystallographica Section E 64 (2008) m990–m991; doi:10.1107/S1600536808019715

data_2219165
_publ_section_title
Aqua{2,2-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}(3-nitrobenzoato)manganese(III)
_journal_coeditor_code           SI2096
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m990
_journal_page_last               m991
_journal_paper_doi               10.1107/S1600536808019715
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C16 H14 N2 O2) (C7 H4 N O4) (H2 O)]'
_chemical_formula_moiety         'C23 H20 Mn N3 O7'
_chemical_formula_sum            'C23 H20 Mn N3 O7'
_chemical_formula_weight         505.36
_chemical_name_systematic
;
Aqua{2,2-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}(3-
nitrobenzoato)manganese(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 95.1880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.72970(10)
_cell_length_b                   10.5793(2)
_cell_length_c                   29.228(5)
_cell_measurement_reflns_used    256
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.9
_cell_measurement_theta_min      9.7
_cell_volume                     2072.4(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i> 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and XSHELL (Bruker, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \y'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21257
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.661
_exptl_absorpt_correction_T_max  0.6240
_exptl_absorpt_correction_T_min  0.2448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.513
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+2.1055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                3492
_reflns_number_total             3640
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2096.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219165
_cod_database_fobs_code          2219165