Multimetallic Synergic Sedation of a Labile Sodium Atrane: Synthesis and Characterization of a Tetranuclear Sodium Atrane Cation Complex
Jinfeng Zhang; Ai Liu; XiaoBo Pan; Lihui Yao; Lei Wang; Jianguo Fang; Jincai Wu; Inorganic Chemistry 50 (2011) 9564–9570; doi:10.1021/ic2013123

data_4326375
_publ_section_title
;
 Multimetallic Synergic Sedation of a Labile Sodium Atrane: Synthesis and
 Characterization of a Tetranuclear Sodium Atrane Cation Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9564
_journal_page_last               9570
_journal_paper_doi               10.1021/ic2013123
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C65 H106 N Na3 O8'
_chemical_formula_weight         1098.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 104.451(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.073(6)
_cell_length_b                   26.684(15)
_cell_length_c                   11.873(7)
_cell_measurement_reflns_used    2108
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.73
_cell_measurement_theta_min      2.25
_cell_volume                     3397(3)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_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  0.1513
_diffrn_reflns_av_sigmaI/netI    0.3589
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24780
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clolorless
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.782
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         13424
_refine_ls_number_restraints     347
_refine_ls_restrained_S_all      0.813
_refine_ls_R_factor_all          0.3677
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1419P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.3245
_reflns_number_gt                2630
_reflns_number_total             13424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2013123_si_001_1.cif
_cod_data_source_block           1
_cod_database_code               4326375