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_7015939
_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_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C72 H71 Fe N15 O9, 2(O4 S), O26'
_chemical_formula_sum            'C72 H71 Fe N15 O43 S2'
_chemical_formula_weight         1954.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-06-03T09:46:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.1260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8873(2)
_cell_length_b                   24.0212(3)
_cell_length_c                   31.2772(4)
_cell_measurement_reflns_used    12562
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     10237.6(2)
_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)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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      -0.130878E-1
_diffrn_orient_matrix_UB_12      -0.17558E-2
_diffrn_orient_matrix_UB_13      0.303094E-1
_diffrn_orient_matrix_UB_21      -0.722109E-1
_diffrn_orient_matrix_UB_22      0.4171E-3
_diffrn_orient_matrix_UB_23      -0.118803E-1
_diffrn_orient_matrix_UB_31      -0.1716E-3
_diffrn_orient_matrix_UB_32      -0.415908E-1
_diffrn_orient_matrix_UB_33      -0.13987E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            64949
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         1.33
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4040
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.186
_refine_diff_density_min         -1.51
_refine_diff_density_rms         0.209
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1250
_refine_ls_number_reflns         23401
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_gt           0.0778
_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^)+(0.1678P)^2^+10.0128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.232
_reflns_number_gt                20814
_reflns_number_total             23401
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1dt10406c.txt
_cod_data_source_block           V1
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7015939