Synthesis and reversible thermo-induced conformational transitions of a stable nitroxide biradical based on calix[4]areneElectronic supplementary information (ESI) available: selected experimental details. See http://www.rsc.org/suppdata/cc/b2/b201010k/
Wang, Qi; Li, Yong; Wu, Guo-shi; Chemical Communications  (2002) 1268–; doi:10.1039/b201010k

data_7114300
_publ_section_title
;
 Synthesis and reversible thermo-induced conformational transitions of a
 stable nitroxide biradical based on calix[4]areneElectronic supplementary
 information (ESI) available: selected experimental details. See
 http://www.rsc.org/suppdata/cc/b2/b201010k/
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1268
_journal_paper_doi               10.1039/b201010k
_journal_year                    2002
_chemical_formula_sum            'C40 H48 Br2 N2 O6'
_chemical_formula_weight         812.62
_chemical_melting_point          230
_chemical_name_systematic
; 
 5,17-Di-(N-p-tert-butyl-N-hydroxyamino)-11,23-di-bromo-
 25,26,27,28-tetramethoxycalix(4)arene 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.210(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.255(7)
_cell_length_b                   14.394(3)
_cell_length_c                   21.753(5)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      5
_cell_volume                     9478(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5917
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.749
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+75.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1805
_reflns_number_gt                3081
_reflns_number_total             5803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201010k.txt
_cod_data_source_block
;
;
_cod_original_cell_volume        9478(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7114300