Mimic of the Green Fluorescent Protein β-Barrel: Photophysics and Dynamics of Confined Chromophores Defined by a Rigid Porous Scaffold.
Williams, Derek E.; Dolgopolova, Ekaterina A.; Pellechia, Perry J.; Palukoshka, Andrei; Wilson, Thomas J.; Tan, Rui; Maier, Josef M.; Greytak, Andrew B.; Smith, Mark D.; Krause, Jeanette A.; Shustova, Natalia B.; Journal of the American Chemical Society 137 (2015) 2223–2226; doi:10.1021/ja5131269

data_4123421
_publ_section_title
;
 Mimic of the Green Fluorescent Protein \b-Barrel: Photophysics and
 Dynamics of Confined Chromophores Defined by a Rigid Porous Scaffold.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2223
_journal_page_last               2226
_journal_paper_doi               10.1021/ja5131269
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C4 H25 O13 Zn4'
_chemical_formula_sum            'C42 H25 O13 Zn4'
_chemical_formula_weight         999.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
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_symmetry_space_group_name_Hall  '-C 2y'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 92.957(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   24.193(2)
_cell_length_c                   17.0847(16)
_cell_measurement_reflns_used    7199
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.89
_cell_measurement_theta_min      3.00
_cell_volume                     10001.7(15)
_computing_cell_refinement       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX 2 v2014.1'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.03320
_diffrn_reflns_av_R_equivalents  0.0481
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_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39167
_diffrn_reflns_theta_full        39.93
_diffrn_reflns_theta_max         39.93
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    2.606
_exptl_absorpt_correction_T_max  0.9497
_exptl_absorpt_correction_T_min  0.8593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, v. 2.10, Bruker AXS, Madison, WI'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
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_exptl_crystal_size_mid          0.04
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0978P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                4555
_reflns_number_total             9993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5131269_si_003.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 4123421--4123422.cif.'
_cod_original_cell_volume        10001.7(16)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4123421