A trinuclear Cu~2~Mn complex, [Mn(Cu<i>L</i>)~2~(DMF)~2~](SCN)~2~, where H~2~<i>L</i> is 3,10,18,21-tetraazatetracyclo[20.4.0.0^4,9^.0^12,17^]hexacosa-2,10,12,14,16,22,24,26-octaene-19,20-dionate(2{-}) and DMF is dimethylformamide
Jia, Xue-Qiao; Yang, Guang-Ming; Acta Crystallographica Section E 61 (2005) m2653–m2654; doi:10.1107/S1600536805037438

data_2207634
_publ_section_title
;A trinuclear Cu~2~Mn complex, [Mn(Cu<i>L</i>)~2~(DMF)~2~](SCN)~2~, where
 H~2~<i>L</i> is
 3,10,18,21-tetraazatetracyclo[20.4.0.0^4,9^.0^12,17^]hexacosa-2,10,12,14,16,22,24,26-octaene-19,20-dionate(2{-})
 and DMF is dimethylformamide
;
_journal_coeditor_code           SG6037
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2653
_journal_page_last               m2654
_journal_paper_doi               10.1107/S1600536805037438
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu2 Mn (C22 H20 N4 O2)2 (N C S)2 (C3 H7 N O)2]'
_chemical_formula_sum            'C52 H54 Cu2 Mn N12 O6 S2'
_chemical_formula_weight         1189.21
_chemical_name_systematic
bis(dimethylformamide)bis[\m-3,10,18,21-tetraazatetracyclo[20.4.0.0^4,9^.0^12,17^]hexacosa-2,10,12,14,16,22,24,26-octaene-19,20-dionato(2-)]bis(thiocyanato)dicopper(II)manganese(II)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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           SHELXL97
_cell_angle_alpha                69.960(3)
_cell_angle_beta                 83.727(4)
_cell_angle_gamma                63.665(3)
_cell_formula_units_Z            1
_cell_length_a                   9.9510(19)
_cell_length_b                   11.188(2)
_cell_length_c                   13.907(3)
_cell_measurement_reflns_used    1948
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.40
_cell_measurement_theta_min      2.70
_cell_volume                     1301.9(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6623
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             613
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                3128
_reflns_number_total             4570
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg6037.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P- 1'
_cod_database_code               2207634
_cod_database_fobs_code          2207634