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_4328776
_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 Cd6 N48 O20 P8'
_chemical_formula_sum            'C120 H120 Cd6 N48 O20 P8'
_chemical_formula_weight         3476.80
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  'I -4bd 2c 3'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_b                   45.7020(6)
_cell_length_c                   45.7020(6)
_cell_measurement_reflns_used    85187
_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      3.0229
_cell_volume                     95457(2)
_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_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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
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_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            357796
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.968
_exptl_crystal_description       cubic
_exptl_crystal_F_000             27904
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.299
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         18248
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+94.3178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2258
_reflns_number_gt                16819
_reflns_number_total             18248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202373a_si_002_4.cif
_cod_data_source_block           compound4
_cod_database_code               4328776