Lanthanide-Transition Heterometallic Extended Structures with Novel Orthogonal Metalloligand as Building Block
Zheng He; Cheng He; En-Qing Gao; Zhe-Ming Wang; Xiao-Fan Yang; Chun-Sheng Liao; Chun-Hua Yan; Inorganic Chemistry 42 (2003) 2206–2208; doi:10.1021/ic026271n

data_4313437
_publ_contact_author_address
;
State Key Lab of Rare Earth Materials Chemistry and Applications & 
PKU-HKU Joint Lab on Rare Earth Materials and Bioinorganic Chemistry, 
College of Chemistry and Molecular Engineering, 
Peking University, 
Beijing 100871, 
China
;
_publ_contact_author_email       chyan@chem.pku.edu.cn
_publ_contact_author_fax         86-(10)-62754179
_publ_contact_author_name        'Prof. Chun-Hua Yan'
_publ_contact_author_phone       86-(10)-62754179
_publ_section_title
;
 Lanthanide-Transition Heterometallic Extended Structures with Novel
 Orthogonal Metalloligand as Building Block
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2206
_journal_page_last               2208
_journal_paper_doi               10.1021/ic026271n
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C80 H92 Cl3 Dy N25 Ni2 O25'
_chemical_formula_weight         2190.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                91.9936(18)
_cell_angle_beta                 91.837(2)
_cell_angle_gamma                91.4112(12)
_cell_formula_units_Z            2
_cell_length_a                   12.6146(4)
_cell_length_b                   13.8847(5)
_cell_length_c                   30.3707(12)
_cell_measurement_reflns_used    49192
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      3.40
_cell_volume                     5311.7(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_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  0.0891
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            49192
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            'brownish red'
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.308
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         17658
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.1160
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1667P)^2^+35.1770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3012
_refine_ls_wR_factor_ref         0.3362
_reflns_number_gt                11346
_reflns_number_total             17658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026271nsi20021215_043713_1.cif
_cod_data_source_block           DyNi
_cod_database_code               4313437