Synthesis, Structure, and Magnetic Characterization of aC3-Symmetric MnIII3CrIII Assembly: Molecular Recognition Between a Trinuclear MnIII Triplesalen Complex and a fac-Triscyano CrIII Complex
Carl-Georg Freiherr von Richthofen; Anja Stammler; Hartmut Bögge; Marty W. DeGroot; Jeffrey R. Long; Thorsten Glaser; Inorganic Chemistry 48 (2009) 10165–10176; doi:10.1021/ic901148q

data_4303460
_publ_contact_author_address
;     Fakult\"at f. Chemie
      Universit\"at Bielefeld
      33501 Bielefeld
      Germany
;
_publ_contact_author_email       thorsten.glaser@uni-bielefeld.de
_publ_contact_author_fax         '49 521 106 6003'
_publ_contact_author_name        'Prof. Dr. Thorsten. Glaser'
_publ_contact_author_phone       '49 521 106 6105'
_publ_section_title
;
Synthesis, Structure, and Magnetic Characterization of aC3-Symmetric
MnIII3CrIII Assembly: Molecular Recognition Between a Trinuclear
MnIII Triplesalen Complex and a fac-Triscyano CrIII Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10165
_journal_page_last               10176
_journal_paper_doi               10.1021/ic901148q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'C85 H128 Cr Mn3 N12 O10 , 2(CL O4) ,5(C H4 O)'
_chemical_formula_sum            'C90 H148 Cl2 Cr Mn3 N12 O23'
_chemical_formula_weight         2053.92
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                80.1890(10)
_cell_angle_beta                 72.9090(10)
_cell_angle_gamma                89.7860(10)
_cell_formula_units_Z            2
_cell_length_a                   15.6351(6)
_cell_length_b                   17.3305(7)
_cell_length_c                   21.2534(8)
_cell_measurement_reflns_used    8112
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.39
_cell_volume                     5417.5(4)
_computing_cell_refinement       'SAINT (Bruker AXS, 2001)'
_computing_data_collection       'SMART (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT (Bruker AXS, 2001)'
_computing_molecular_graphics    'DIAMOND 2.1 (Crystal Impact, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker AXS SMART 1K'
_diffrn_measurement_method       omega-scan
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48084
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.8871
_exptl_absorpt_correction_T_min  0.8160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2178
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1268
_refine_ls_number_reflns         18985
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0720P)^2^+6.3356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                16235
_reflns_number_total             18985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901148q_si_001.cif
_cod_data_source_block           gl1738
_cod_database_code               4303460