Effects of the Central Lanthanide Ion Crystal Radius on the 15-MCCuII(N)pheHA-5 Structure
Curtis M. Zaleski; Choong-Sun Lim; Annabel D. Cutland-Van Noord; Jeff W. Kampf; Vincent L. Pecoraro; Inorganic Chemistry 50 (2011) 7707–7717; doi:10.1021/ic200740h

data_4325903
_publ_section_title
;
 Effects of the Central Lanthanide Ion Crystal Radius on the
 15-MCCuII(N)pheHA-5 Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7707
_journal_page_last               7717
_journal_paper_doi               10.1021/ic200740h
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
  '2{C45 H50 N10 Cu5 Y * H2 O * 2(O H)},  2(N O3), 21(H2 O)'
;
_chemical_formula_sum            'C90 H129 Cu10 N22 O53 Y2'
_chemical_formula_weight         3180.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 93.557(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.576(4)
_cell_length_b                   14.7856(19)
_cell_length_c                   33.262(4)
_cell_measurement_reflns_used    7824
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      2.82
_cell_volume                     13536(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART-1K'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            137673
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    2.473
_exptl_absorpt_correction_T_max  0.4534
_exptl_absorpt_correction_T_min  0.3832
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       block
_exptl_crystal_F_000             6460
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1681
_refine_ls_number_reflns         32784
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1331P)^2^+3.8636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                25941
_reflns_number_total             32784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200740h_si_001_07.cif
_cod_data_source_block           Y-1
_cod_database_code               4325903