Supramolecular control of an organic radical coupled to a metal ion embedded at the entrance of a hydrophobic cavity
Olivier Sénèque; Morgan Campion; Bénédicte Douziech; Michel Giorgi; Yves Le Mest; Olivia Reinaud; Dalton Trans.  (2003) 4216–4218; doi:10.1039/b308255e

data_7013451
_publ_section_title
;
 Supramolecular control of an organic radical coupled to a metal ion
 embedded at the entrance of a hydrophobic cavity
;
_journal_issue                   22
_journal_name_full               'Dalton Trans.'
_journal_page_first              4216
_journal_page_last               4218
_journal_paper_doi               10.1039/b308255e
_journal_year                    2003
_chemical_compound_source        'Local laboratory'
_chemical_formula_sum            'C97.5 H125 Cl2 Cu N7 O14'
_chemical_formula_weight         1753.49
_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           maXus
_cell_angle_alpha                86.1320(7)
_cell_angle_beta                 74.1240(8)
_cell_angle_gamma                61.927(8)
_cell_formula_units_Z            1
_cell_length_a                   15.9658(3)
_cell_length_b                   15.9740(3)
_cell_length_c                   22.8602(5)
_cell_measurement_reflns_used    15658
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      1
_cell_volume                     4935.1(4)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius, 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Phi scan'
_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  0.051
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15644
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .3
_refine_diff_density_max         1.061
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1059
_refine_ls_number_reflns         15658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0920
_refine_ls_shift/su_max          0.150
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1211P)^2^+14.0952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2328
_refine_ls_wR_factor_ref         0.2589
_reflns_number_gt                12076
_reflns_number_total             15644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308255e.txt
_cod_data_source_block           os297a
_cod_original_cell_volume        4935.15(17)
_cod_database_code               7013451