Trinuclear thiocyanate-bridged compounds of the type [ML]2[Mn(NCS)4](ClO4)2 (where M = Cu(II), Ni(II); L = N-dl-5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene).
Bieńko, Alina; Kłak, Julia; Mroziński, Jerzy; Boca, Roman; Brüdgam, Irene; Hartl, Hans; Dalton transactions (Cambridge, England : 2003)  (2007) 2681–2688; doi:10.1039/b701465a

data_7005373
_publ_section_title
;
 Trinuclear thiocyanate-bridged compounds of the type
 [ML]2[Mn(NCS)4](ClO4)2 (where M = Cu(II), Ni(II); L =
 N-dl-5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene).
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2681
_journal_page_last               2688
_journal_paper_doi               10.1039/b701465a
_journal_year                    2007
_chemical_formula_sum            'C18 H32 Cl Cu Mn0.5 N6 O4 S2'
_chemical_formula_weight         587.08
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 96.972(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.297(9)
_cell_length_b                   7.5712(17)
_cell_length_c                   16.417(4)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.
_cell_volume                     5095(2)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXs-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans with .3 deg in omega'
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30537
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (BRUKER-AXS), T_min/T_max = 0.806'
_exptl_crystal_colour            darkred
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         7754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+6.1554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                5482
_reflns_number_total             7754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701465a.txt
_cod_data_source_block           polmndat
_cod_original_cell_volume        5095.0(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C18 H32 Cl Cu Mn0.50 N6 O4 S2'
_cod_database_code               7005373