Self-Assembly of Discrete M6L8 Coordination Cages Based on a Conformationally Flexible Tripodal Phosphoric Triamide Ligand
Xing-Jun Li; Fei-Long Jiang; Ming-Yan Wu; Shu-Quan Zhang; You-Fu Zhou; Mao-Chun Hong; Inorganic Chemistry 51 (2012) 4116–4122; doi:10.1021/ic202373a

data_4328775
_publ_section_title
;
 Self-Assembly of Discrete M6L8 Coordination Cages Based on a
 Conformationally Flexible Tripodal Phosphoric Triamide Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4116
_journal_page_last               4122
_journal_paper_doi               10.1021/ic202373a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C120 H120 N48 O20 P8 Zn6'
_chemical_formula_sum            'C120 H120 N48 O20 P8 Zn6'
_chemical_formula_weight         3194.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_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            16
_cell_length_a                   45.239(2)
_cell_length_b                   45.239(2)
_cell_length_c                   45.239(2)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      2.2947
_cell_volume                     92585(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0879
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            314617
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.917
_exptl_crystal_description       cubic
_exptl_crystal_F_000             26176
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details          ' '
_refine_diff_density_max         1.525
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.154(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         17634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0930
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1966P)^2^+34.9607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2661
_refine_ls_wR_factor_ref         0.2756
_reflns_number_gt                15454
_reflns_number_total             17634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202373a_si_002_3.cif
_cod_data_source_block           compound3
_cod_database_code               4328775