Polyhedral Metal-Imidazolate Cages: Control of Self-Assembly and Cage to Cage Transformation
Xiao-Ping Zhou; Yuan Wu; Dan Li; Journal of the American Chemical Society 135 (2013) 16062–16065; doi:10.1021/ja4092984

data_4121068
_publ_section_title
;
 Polyhedral Metal-Imidazolate Cages: Control of Self-Assembly and Cage to
 Cage Transformation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16062
_journal_page_last               16065
_journal_paper_doi               10.1021/ja4092984
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C144 H132 Br16 N36 Ni8'
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_chemical_name_systematic
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 ? 
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_cell_formula_units_Z            4
_cell_length_a                   36.4995(10)
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_cell_measurement_temperature    293(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 29-9-2012 CrysAlis171 .NET)
(compiled SEP 29 21:02:00 2011)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 29-9-2012 CrysAlis171 .NET)
(compiled SEP 29 21:02:00 2011)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 29-9-2012 CrysAlis171 .NET)
(compiled SEP 29 21:02:00 2011)
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_computing_molecular_graphics    Olex-2
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_number            33735
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.00
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    5.329
_exptl_absorpt_correction_T_max  0.396
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 29-9-2011 CrysAlis171 .NET)
(compiled Sep 29 21:02:00 2011)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block-like
_exptl_crystal_F_000             8128
_exptl_crystal_size_max          0.2
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_platon_squeeze_details
;
;
_refine_diff_density_max         2.764
_refine_diff_density_min         -3.354
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_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         16751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0885
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1599P)^2^+226.8831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2474
_refine_ls_wR_factor_ref         0.2545
_reflns_number_gt                14722
_reflns_number_total             16751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4092984_si_002_4.cif
_cod_data_source_block           3
_cod_original_cell_volume        18477.2(10)
_cod_database_code               4121068