Templated assembly of μ5-CO32− decanuclear praseodymium and neodymium clusters through spontaneous fixation of atmospheric carbon dioxide
Ke, Hongshan; Zhao, Lang; Xu, Gong-Feng; Guo, Yun-Nan; Tang, Jinkui; Zhang, Xi-Yan; Zhang, Hong-Jie; Dalton Transactions  (2009) 10609–10613; doi:10.1039/b918772c

data_7002930
_publ_section_title
;
 Templated assembly of \m5-CO32&#x2212; decanuclear praseodymium and
 neodymium clusters through spontaneous fixation of atmospheric carbon
 dioxide
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10609
_journal_page_last               10613
_journal_paper_doi               10.1039/b918772c
_journal_year                    2009
_chemical_formula_sum            'C88 H126 N4 O66 Pr10'
_chemical_formula_weight         3705.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7601(10)
_cell_length_b                   26.4882(15)
_cell_length_c                   26.8090(15)
_cell_measurement_temperature    197(2)
_cell_volume                     12611.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      197(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            79561
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    3.879
_exptl_absorpt_correction_T_max  0.5938
_exptl_absorpt_correction_T_min  0.5260
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7200
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.197
_refine_diff_density_min         -1.667
_refine_diff_density_rms         0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         12440
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+212.7061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1807
_reflns_number_gt                9139
_reflns_number_total             12440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b918772c.txt
_cod_data_source_block           Pr10
_cod_original_sg_symbol_H-M      pbca
_cod_database_code               7002930