First structurally characterized optically active mononuclear Mn(iv) complex: synthesis, crystal structure and properties of [MnivL2] {H2L?=?S-(?)-2-[(2-hydroxy-1-phenylethylimino)methyl]phenol}Electronic supplementary information (ESI) available: GC analysis of the styrene epoxidation; 1H NMR spectrum of (E)-stilbene oxide produced by the epoxidation of (E)-stilbene. See http://www.rsc.org/suppdata/nj/b3/b315658c/
Pradeep, Chullikkattil P.; Htwe, Tin; Zacharias, Panthapally S.; Das, Samar K.; New Journal of Chemistry 28 (2004) 735–; doi:10.1039/b315658c

data_7050271
_publ_section_title
;
 First structurally characterized optically active mononuclear Mn(iv)
 complex: synthesis, crystal structure and properties of [MnivL2]
 {H2L?=?S-(?)-2-[(2-hydroxy-1-phenylethylimino)methyl]phenol}Electronic
 supplementary information (ESI) available: GC analysis of the styrene
 epoxidation; 1H NMR spectrum of (E)-stilbene oxide produced by the
 epoxidation of (E)-stilbene. See
 http://www.rsc.org/suppdata/nj/b3/b315658c/
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              735
_journal_paper_doi               10.1039/b315658c
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C30 H26 Mn N2 O4'
_chemical_formula_weight         533.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 107.504(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.052(7)
_cell_length_b                   8.9826(8)
_cell_length_c                   12.684(3)
_cell_measurement_temperature    298(2)
_cell_volume                     2504.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.495
_diffrn_measured_fraction_theta_max 0.495
_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  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2836
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.567
_exptl_crystal_colour            'deep brown'
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.112
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         2637
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0341P)^2^+0.5347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                2552
_reflns_number_total             2637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315658c.txt
_cod_data_source_block           mn1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.5347P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.5347P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      c_2
_cod_database_code               7050271