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_4121073
_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            'C1.81 H1.94 Ag0.13 F0.77 N0.39 O0.13 P0.13'
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_chemical_name_systematic
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 ? 
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_cell_length_a                   11.9135(6)
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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 18-12-2012 CrysAlis171 .NET)
(compiled Dec 18 19:59:05 2012)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 18-12-2012 CrysAlis171 .NET)
(compiled Dec 18 19:59:05 2012)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 18-12-2012 CrysAlis171 .NET)
(compiled Dec 18 19:59:05 2012)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_molecular_graphics    Olex-2
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_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.996
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_diffrn_reflns_number            8398
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_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.678
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 18-12-2012 CrysAlis171 .NET)
(compiled Dec 18 19:59:05 2012)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         2911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1064
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+3.1536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
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_reflns_number_gt                1762
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4092984_si_002_9.cif
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_cod_database_code               4121073