A binuclear Mn(ii) complex as an efficient catalyst for transamidation of carboxamides with amines
Singh, Divya Pratap; Allam, Bharat Kumar; Singh, Krishna Nand; Singh, Vinod Prasad; RSC Adv. 4 (2014) 1155–; doi:10.1039/C3RA45176C

data_7239354
_publ_section_title
;
 A binuclear Mn(ii) complex as an efficient catalyst for transamidation of
 carboxamides with amines
;
_journal_issue                   3
_journal_name_full               'RSC Adv.'
_journal_page_first              1155
_journal_paper_doi               10.1039/C3RA45176C
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C26 H20 N6 O2'
_chemical_formula_weight         448.48
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                115.226(10)
_cell_angle_beta                 101.302(8)
_cell_angle_gamma                98.774(9)
_cell_formula_units_Z            4
_cell_length_a                   10.0000(10)
_cell_length_b                   15.6555(16)
_cell_length_c                   16.5447(16)
_cell_measurement_temperature    293(2)
_cell_volume                     2214.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.842
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_sigmaI/netI    0.2310
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19908
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.089
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.00099(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         11941
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.3186
_refine_ls_R_factor_gt           0.0766
_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^)+(0.0091P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                2473
_reflns_number_total             11941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra45176c.txt
_cod_data_source_block           d-18
_cod_original_cell_volume        2214.9(4)
_cod_database_code               7239354