Magnetic exchange coupling tunable by means of selective cation binding into poly(radical-armed) azacrowns.
Igarashi, Kazuki; Nogami, Takashi; Ishida, Takayuki; Chemical communications (Cambridge, England)  (2007) 501–503; doi:10.1039/b613637k

data_7101677
_publ_section_title
;
 Magnetic exchange coupling tunable by means of selective cation
 binding into poly(radical-armed) azacrowns.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              501
_journal_page_last               503
_journal_paper_doi               10.1039/b613637k
_journal_year                    2007
_chemical_formula_moiety         'C40 H72 K N12 O8, 3(C2 H6 O), C N S '
_chemical_formula_sum            'C47 H90 K N13 O11 S'
_chemical_formula_weight         1084.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.2227(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.0470(8)
_cell_length_b                   13.5737(5)
_cell_length_c                   22.9917(8)
_cell_measurement_reflns_used    89443
_cell_measurement_temperature    100.
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.1
_cell_volume                     5907.5(4)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.134
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            75578
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2344.00
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.65
_refine_ls_extinction_coef       1399(93)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     998
_refine_ls_number_reflns         13347
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0009Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                8076
_reflns_number_total             13347
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b613637k.txt
_cod_data_source_block           '_cyclenNN4.KSCN'
_cod_original_formula_sum        'C47 H90 K N13 O11 S '
_cod_database_code               7101677