Rational Design of 0D, 1D, and 3D Open Frameworks Based on Tetranuclear Lanthanide(III) Sulfonate−Phosphonate Clusters
Du, Zi-Yi; Xu, Hai-Bing; Mao, Jiang-Gao; Inorganic Chemistry 45 (2006) 9780–9788; doi:10.1021/ic0613255

data_4333043
_publ_section_title
;
 Rational Design of 0D, 1D, and 3D Open Frameworks Based on Tetranuclear
 Lanthanide(III) Sulfonate&#x2212;Phosphonate Clusters
;
_journal_issue                   24
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9780
_journal_page_last               9788
_journal_paper_doi               10.1021/ic0613255
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C36 H40 N4 Nd2 O20 P2 S2'
_chemical_formula_weight         1263.26
_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                112.6330(10)
_cell_angle_beta                 107.9910(10)
_cell_angle_gamma                98.3900(10)
_cell_formula_units_Z            2
_cell_length_a                   12.25910(10)
_cell_length_b                   14.4243(2)
_cell_length_c                   15.50380(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2294.59(5)
_computing_cell_refinement       'Siemens Smart CCD'
_computing_data_collection       'Siemens Smart CCD'
_computing_data_reduction        'Siemens Smart CCD'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       'narrow frame method'
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12316
_diffrn_reflns_theta_full        25.77
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    2.480
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_correction_T_min  0.7592
_exptl_absorpt_correction_type   'psi scan method'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.931
_refine_diff_density_min         -1.736
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         8448
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0173P)^2^+32.3797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                7400
_reflns_number_total             8448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0613255sup2.cif
_cod_data_source_block           1
_cod_original_cell_volume        2294.59(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4333043