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_4121067
_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            'C3.12 H2.88 Br0.08 N0.96 Ni0.16 O0.02'
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_chemical_name_systematic
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 ? 
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_cell_length_a                   21.13380(10)
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_cell_measurement_temperature    293(2)
_cell_volume                     9439.15(8)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 31-10-2012 CrysAlis171 .NET)
(compiled Oct 31 21:38:00 2012)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 31-10-2012 CrysAlis171 .NET)
(compiled Oct 31 21:38:00 2012)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 31-10-2012 CrysAlis171 .NET)
(compiled Oct 31 21:38:00 2012)
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_computing_molecular_graphics    Olex-2
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0181
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_theta_full        72.82
_diffrn_reflns_theta_max         72.82
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    2.288
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.755
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_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 31-10-2012 CrysAlis171 .NET)
(compiled Oct 31 21:38:00 2012)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       block-like
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_platon_squeeze_details
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_refine_diff_density_max         0.711
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0965P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                1429
_reflns_number_total             1545
_reflns_threshold_expression     >2sigma(I)
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