A single-chain magnet based on linear [MnIII2MnII] units
Constantina Papatriantafyllopoulou; Sotiris Zartilas; Manolis J. Manos; Celine Pichon; Rodolphe Clerac; Anastasios J. Tasiopoulos; Chem.Commun. 50 (2014) 14873–; doi:10.1039/C4cc05687F

data_7115975
_publ_section_title
;
 A single-chain magnet based on linear [MnIII2MnII] units
;
_journal_name_full               Chem.Commun.
_journal_page_first              14873
_journal_paper_doi               10.1039/C4cc05687F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C20 H40 Mn3 O12'
_chemical_formula_sum            'C20 H40 Mn3 O12'
_chemical_formula_weight         637.34
_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                102.916(11)
_cell_angle_beta                 91.393(9)
_cell_angle_gamma                111.202(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0326(8)
_cell_length_b                   9.2075(12)
_cell_length_c                   17.277(2)
_cell_measurement_reflns_used    2774
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.6088
_cell_measurement_theta_min      5.2837
_cell_volume                     1297.0(3)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
 DIAMOND (Brandenburg, 2006)
 MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7567
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         5.29
_exptl_absorpt_coefficient_mu    12.224
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4585
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                3361
_reflns_number_total             4585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05687f2.cif
_cod_data_source_block           shelxl
_cod_database_code               7115975