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_7101675
_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 N12 O8, 2(C2 H3 N) '
_chemical_formula_sum            'C44 H78 N14 O8'
_chemical_formula_weight         931.19
_chemical_melting_point          138
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2006-08-22
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                73.43(3)
_cell_angle_beta                 78.50(3)
_cell_angle_gamma                82.51(3)
_cell_formula_units_Z            1
_cell_length_a                   10.395(4)
_cell_length_b                   10.988(4)
_cell_length_c                   11.511(5)
_cell_measurement_reflns_used    13363
_cell_measurement_temperature    100.
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_cell_volume                     1231.1(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.035
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11557
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       93(38)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5569
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0035Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                3987
_reflns_number_total             5569
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b613637k.txt
_cod_data_source_block           '_cyclenNN4'
_cod_original_formula_sum        'C44 H78 N14 O8 '
_cod_database_code               7101675