Preparation and characterization of Cr(III), Mn(II), Fe(II), Co(II) and Ni(II) complexes of a hexaazadithiophenolate macrocycle.
Journaux, Yves; Glaser, Thorsten; Steinfeld, Gunther; Lozan, Vasile; Kersting, Berthold; Dalton transactions (Cambridge, England : 2003)  (2006) 1738–1748; doi:10.1039/b513717a

data_7006755
_publ_section_title
;
 Preparation and characterization of Cr(III), Mn(II), Fe(II), Co(II)
 and Ni(II) complexes of a hexaazadithiophenolate macrocycle.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1738
_journal_page_last               1748
_journal_paper_doi               10.1039/b513717a
_journal_year                    2006
_chemical_compound_source
;
Crystals were grown by recrystallization from a mixed
acetonitrile/ethanol solvent system
;
_chemical_formula_structural
;
[(LMe)Fe2(OAc)](BPh4)(MeCN)2(EtOH)0.5
;
_chemical_formula_sum            'C69 H96 B Fe2 N8 O2.5 S2'
_chemical_formula_weight         1264.17
_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
_cell_angle_alpha                113.66(3)
_cell_angle_beta                 110.39(3)
_cell_angle_gamma                95.10(3)
_cell_formula_units_Z            2
_cell_length_a                   14.568(3)
_cell_length_b                   16.775(3)
_cell_length_c                   17.512(4)
_cell_measurement_temperature    210(2)
_cell_volume                     3541(2)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP3 (FARRUGIA)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device_type  'BRUKER AXS'
_diffrn_measurement_method       hemisphere
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.1399
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32034
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            pale-orange
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         16460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0598P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                6953
_reflns_number_total             16460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513717a.txt
_cod_data_source_block           3
_cod_original_cell_volume        3541.4(13)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C69 H96 B Fe2 N8 O2.50 S2'
_cod_database_code               7006755