Manganese(ii) complexes of tetradentate 4N ligands with diazepane backbones for catalytic olefin epoxidation: effect of nucleophilicity of peroxo complexes on reactivity
Saravanan, Natarajan; Sankaralingam, Muniyandi; Palaniandavar, Mallayan; RSC Adv. 4 (2014) 12000–; doi:10.1039/C3RA44729D

data_7239309
_publ_section_title
;
 Manganese(ii) complexes of tetradentate 4N ligands with diazepane
 backbones for catalytic olefin epoxidation: effect of nucleophilicity of
 peroxo complexes on reactivity
;
_journal_issue                   23
_journal_name_full               'RSC Adv.'
_journal_page_first              12000
_journal_paper_doi               10.1039/C3RA44729D
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C21 H26 Cl2 Mn N4 O9'
_chemical_formula_weight         604.30
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                101.7080(10)
_cell_angle_beta                 103.830(2)
_cell_angle_gamma                94.223(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1950(2)
_cell_length_b                   9.6329(2)
_cell_length_c                   17.0850(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1271.74(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22536
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          1.996
_refine_ls_shift/su_mean         0.227
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2454
_reflns_number_gt                4004
_reflns_number_total             5141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra44729d.txt
_cod_data_source_block           mp868
_cod_depositor_comments
;

2025-04-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C42 H52 Cl4 Mn2 N8 O18'
_cod_original_formula_weight         1208.60
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239309