Heterobimetallic porphyrin-based single-chain magnet constructed from manganese(iii)-porphyrin and trans-dicyanobis(acetylacetonato) ruthenate(iii) containing co-crystallized bulk anions and cations
Zhang, Daopeng; Zhang, Li-Fang; Chen, Yuting; Wang, Hailong; Ni, Zhong-Hai; Wernsdorfer, Wolfgang; Jiang, Jianzhuang; Chemical Communications 46 (2010) 3550–; doi:10.1039/b926710g

data_7105562
_publ_section_title
;
 Heterobimetallic porphyrin-based single-chain magnet constructed from
 manganese(iii)-porphyrin and trans-dicyanobis(acetylacetonato)
 ruthenate(iii) containing co-crystallized bulk anions and cations
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              3550
_journal_paper_doi               10.1039/b926710g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C108 H94 Cl2 Mn N6 O14 P2 Ru'
_chemical_formula_weight         1988.74
_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                85.583(2)
_cell_angle_beta                 77.824(2)
_cell_angle_gamma                69.901(2)
_cell_formula_units_Z            1
_cell_length_a                   10.5763(11)
_cell_length_b                   12.3936(12)
_cell_length_c                   20.440(2)
_cell_measurement_reflns_used    3969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.759
_cell_measurement_theta_min      2.618
_cell_volume                     2459.4(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12190
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.9257
_exptl_absorpt_correction_T_min  0.9141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple-black
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1029
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         8594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0807P)^2^+0.3747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                6376
_reflns_number_total             8594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926710g.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7105562