MnIII(tetra-biphenyl-porphyrin)-TCNE Single-Chain Magnet via Suppression of the Interchain Interactions
Ryuta Ishikawa; Keiichi Katoh; Brian K. Breedlove; Masahiro Yamashita; Inorganic Chemistry 51 (2012) 9123–9131; doi:10.1021/ic3015223

data_4330131
_publ_section_title
;
 MnIII(tetra-biphenyl-porphyrin)-TCNE Single-Chain Magnet via Suppression
 of the Interchain Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9123
_journal_page_last               9131
_journal_paper_doi               10.1021/ic3015223
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C98 H60 Cl8 Mn N8 '
_chemical_formula_sum            'C98 H60 Cl8 Mn N8'
_chemical_formula_weight         1688.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.3048(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.014(2)
_cell_length_b                   22.785(3)
_cell_length_c                   20.890(3)
_cell_measurement_reflns_used    17956
_cell_measurement_temperature    103.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7941.2(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      103.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.762
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52970
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             3460.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.76
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         13899
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1065P)^2^+9.2536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1870
_reflns_number_gt                11121
_reflns_number_total             13899
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic3015223_si_002_1.cif
_cod_data_source_block           '__100520'
_cod_original_cell_volume        7941.1(18)
_cod_original_formula_sum        'C98 H60 Cl8 Mn N8 '
_cod_database_code               4330131