Supramolecular Control of a Mononuclear Biomimetic Copper(II) Center: Bowl Complexes vs Funnel Complexes.
Gout, Jérôme; Višnjevac, Aleksandar; Rat, Stéphanie; Parrot, Arnaud; Hessani, Assia; Bistri, Olivia; Le Poul, Nicolas; Le Mest, Yves; Reinaud, Olivia; Inorganic chemistry 53 (2014) 6224–6234; doi:10.1021/ic500740r

data_4338732
_publ_section_title
;
 Supramolecular Control of a Mononuclear Biomimetic Copper(II) Center:
 Bowl Complexes vs Funnel Complexes.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6224
_journal_page_last               6234
_journal_paper_doi               10.1021/ic500740r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C88 H80 Cl0 Cu N8 O16'
_chemical_formula_weight         1569.14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.715(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.664(2)
_cell_length_b                   11.6550(10)
_cell_length_c                   21.955(2)
_cell_measurement_temperature    293(2)
_cell_volume                     8184.1(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_sigmaI/netI    0.1263
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29239
_diffrn_reflns_theta_full        74.88
_diffrn_reflns_theta_max         74.88
_diffrn_reflns_theta_min         4.04
_exptl_absorpt_coefficient_mu    0.962
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3284
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         15449
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.3380
_refine_ls_R_factor_gt           0.1911
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4506
_refine_ls_wR_factor_ref         0.5558
_reflns_number_gt                4085
_reflns_number_total             15449
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic500740r_si_002.cif
_cod_data_source_block           rcu_c1010_rt1
_cod_depositor_comments          'Adding full bibliography for 4338732.cif.'
_cod_original_cell_volume        8184.1(11)
_cod_database_code               4338732