Metal-Controlled Assembly and Selectivity of a Urea-Based Anion Receptor
Amendola, Valeria; Boiocchi, Massimo; Colasson, Benoît; Fabbrizzi, Luigi; Inorganic Chemistry 45 (2006) 6138–6147; doi:10.1021/ic060160x

data_4332252
_publ_contact_author
;
  Prof Luigi Fabbrizzi
  Dipartimento di Chimica Generale
  University of Pavia
  via Taramelli 12, I-27100 Pavia, ITALY
;
_publ_section_title
;
 Metal-Controlled Assembly and Selectivity of a Urea-Based Anion Receptor
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6138
_journal_page_last               6147
_journal_paper_doi               10.1021/ic060160x
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C52 H34 Cu F6 N8 O2, Cl'
_chemical_formula_sum            'C52 H34 Cl Cu F6 N8 O2'
_chemical_formula_weight         1015.87
_chemical_name_systematic
;
 Cu[1-(3-[1,10]phenanthrolin-2-yl-phenyl)-
 3-(4-trifluoromethyl-phenyl)-urea]2Cl
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                90.000
_cell_angle_beta                 107.579(13)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   15.412(5)
_cell_length_b                   25.957(5)
_cell_length_c                   25.514(3)
_cell_measurement_reflns_used    8365
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     9730(4)
_computing_cell_refinement       'SAINT (Bruker-Axs Inc)'
_computing_data_collection       'SMART (Bruker-Axs Inc)'
_computing_data_reduction        'SAINT (Bruker-Axs Inc)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-Axs Smart-Apex CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46463
_diffrn_reflns_theta_full        23.05
_diffrn_reflns_theta_max         23.05
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platy prism'
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1262
_refine_ls_number_reflns         13778
_refine_ls_number_restraints     1763
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1129P)^2^+12.3259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2240
_refine_ls_wR_factor_ref         0.2341
_reflns_number_gt                11693
_reflns_number_total             13778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060160xsup1.cif
_cod_data_source_block           Cu(I)phenan_urea
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4332252