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_7239355
_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            'C56 H44 Cl0 Mn2 N12 O16'
_chemical_formula_weight         1250.91
_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                60.362(2)
_cell_angle_beta                 73.137(2)
_cell_angle_gamma                63.765(2)
_cell_formula_units_Z            1
_cell_length_a                   11.6403(9)
_cell_length_b                   12.6172(10)
_cell_length_c                   12.7323(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1451.75(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14320
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.24
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.620
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.035(3)
_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   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6636
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1473P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2243
_refine_ls_wR_factor_ref         0.2590
_reflns_number_gt                4034
_reflns_number_total             6636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra45176c.txt
_cod_data_source_block           dp-8
_cod_database_code               7239355