Assembly of Trigonal and Tetragonal Prismatic Cages from Octahedral Metal Ions and a Flexible Molecular Clip
Zhi-Min Liu; Yu Liu; Sheng-Run Zheng; Zhi-Quan Yu; Mei Pan; Cheng-Yong Su; Inorganic Chemistry 46 (2007) 5814–5816; doi:10.1021/ic062270+

data_4327240
_publ_section_title
;
 Assembly of Trigonal and Tetragonal Prismatic Cages from Octahedral Metal
 Ions and a Flexible Molecular Clip
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5814
_journal_page_last               5816
_journal_paper_doi               10.1021/ic062270+
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C51 H43 Cl11 Cu N8 O16'
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_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
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_cell_angle_alpha                100.76(2)
_cell_angle_beta                 91.57(2)
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_cell_formula_units_Z            2
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_cell_length_c                   19.498(5)
_cell_measurement_reflns_used    7916
_cell_measurement_temperature    150(2)
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_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  Gemini
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.1043
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31100
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.8455
_exptl_absorpt_correction_T_min  0.7686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       Block
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         14230
_refine_ls_number_restraints     545
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+15.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                7019
_reflns_number_total             14230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0622702Bsi20061129_111444_1.cif
_cod_data_source_block           Compd2
_cod_original_cell_volume        3209.0(16)
_cod_database_code               4327240