Thiacalix[4]arene-Supported Kite-Like Heterometallic Tetranuclear ZnIILnIII3 (Ln = Gd, Tb, Dy, Ho) Complexes
Kongzhao Su; Feilong Jiang; Jinjie Qian; Mingyan Wu; Kecai Xiong; Yanli Gai; Maochun Hong; Inorganic Chemistry 52 (2013) 3780–3786; doi:10.1021/ic302367q

data_4334293
_publ_section_title
;
 Thiacalix[4]arene-Supported Kite-Like Heterometallic Tetranuclear
 ZnIILnIII3 (Ln = Gd, Tb, Dy, Ho) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3780
_journal_page_last               3786
_journal_paper_doi               10.1021/ic302367q
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C93 H121 Gd3 N2 O20 S8 Zn'
_chemical_formula_weight         2380.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.366(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.265(7)
_cell_length_b                   12.925(3)
_cell_length_c                   36.562(10)
_cell_measurement_temperature    298(2)
_cell_volume                     10815(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            57976
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    2.250
_exptl_absorpt_correction_T_max  0.6875
_exptl_absorpt_correction_T_min  0.6031
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4704
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.521
_refine_diff_density_min         -1.715
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         18466
_refine_ls_number_restraints     327
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1025P)^2^+63.7167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2134
_reflns_number_gt                16349
_reflns_number_total             18466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302367q_si_002.cif
_cod_data_source_block           d:\paper\tzn-gd\2
_cod_original_cell_volume        10814(5)
_cod_database_code               4334293