Synthesis, Structures, and Magnetic Properties of Three Decanuclear Ln2Cu8Clusters of Alkylsulfonate
Zhang, Han; Zhuang, Gui-Lin; Kong, Xiang-Jian; Ren, Yan-Ping; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun; Crystal Growth & Design 13 (2013) 2493–; doi:10.1021/cg400206s

data_4507829
_publ_section_title
;
 Synthesis, Structures, and Magnetic Properties of Three Decanuclear
 Ln2Cu8Clusters of Alkylsulfonate
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2493
_journal_paper_doi               10.1021/cg400206s
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C28 H76 Cl2 Cu8 La2 N4 O63 S4'
_chemical_formula_weight         2462.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.601(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.337(3)
_cell_length_b                   12.910(2)
_cell_length_c                   20.112(4)
_cell_measurement_reflns_used    10523
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      2.520
_cell_volume                     3996.0(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19701
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    3.414
_exptl_absorpt_correction_T_max  0.4946
_exptl_absorpt_correction_T_min  0.4274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.030
_refine_diff_density_min         -1.539
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         6990
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0932P)^2^+47.1458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                6590
_reflns_number_total             6990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400206s_si_002.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        3996.3(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4507829