Discriminating octahedral transition metal ions: highly selective tripodal tris-(2,2'-bipyridine) functionalized piperazine cyclophane receptor for Cu(2+) ions.
Raatikainen, Kari; Huuskonen, Juhani; Rissanen, Kari; Dalton transactions (Cambridge, England : 2003) 40 (2011) 5706–5710; doi:10.1039/c1dt10406c

data_7015938
_publ_section_title
;
 Discriminating octahedral transition metal ions: highly selective
 tripodal tris-(2,2'-bipyridine) functionalized piperazine cyclophane
 receptor for Cu(2+) ions.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5706
_journal_page_last               5710
_journal_paper_doi               10.1039/c1dt10406c
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C78 H84 Fe N15 O9, 4(Cl O4), C2 F3 O2, H2 O, C'
_chemical_formula_sum            'C81 H86 Cl4 F3 Fe N15 O28'
_chemical_formula_weight         1972.3
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-06-23T13:30:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                110.059(4)
_cell_angle_beta                 91.044(6)
_cell_angle_gamma                94.961(6)
_cell_formula_units_Z            2
_cell_length_a                   13.6922(14)
_cell_length_b                   18.3992(14)
_cell_length_c                   19.312(2)
_cell_measurement_reflns_used    7386
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.691
_cell_measurement_theta_min      6.323
_cell_measurement_wavelength     1.54184
_cell_volume                     4547.0(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.555154E-1
_diffrn_orient_matrix_UB_12      -0.2235E-3
_diffrn_orient_matrix_UB_13      -0.344667E-1
_diffrn_orient_matrix_UB_21      -0.449835E-1
_diffrn_orient_matrix_UB_22      0.121647E-1
_diffrn_orient_matrix_UB_23      0.418314E-1
_diffrn_orient_matrix_UB_31      0.168174E-1
_diffrn_orient_matrix_UB_32      0.56857E-1
_diffrn_orient_matrix_UB_33      0.104411E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12686
_diffrn_reflns_theta_full        57.5
_diffrn_reflns_theta_max         63.32
_diffrn_reflns_theta_min         6.35
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    3.206
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.236
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1232
_refine_ls_number_reflns         12686
_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.1204
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1210P)^2^+33.5712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2774
_refine_ls_wR_factor_ref         0.3305
_reflns_number_gt                7274
_reflns_number_total             12686
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1dt10406c.txt
_cod_data_source_block           V2
_cod_original_cell_volume        4547.0(7)
_cod_database_code               7015938