Synthesized Blue Fluorescent Protein Analogue with Tunable Colors from Excited-State Intramolecular Proton Transfer through an N‒H···N Hydrogen Bond
Fang, Xinxiu; Wang, Yan; Wang, Dan; Zhao, Guiyan; Zhang, Wenwen; Ren, Aimin; Wang, Haiyu; Xu, Jingwei; Gao, Bing-Rong; Yang, Wei; The Journal of Physical Chemistry Letters 5 (2014) 92–; doi:10.1021/jz402280w

data_8000198
_publ_section_title
;
 Synthesized Blue Fluorescent Protein Analogue with Tunable Colors from
 Excited-State Intramolecular Proton Transfer through an
 N--H&#x00B7;&#x00B7;&#x00B7;N Hydrogen Bond
;
_journal_issue                   1
_journal_name_full               'The Journal of Physical Chemistry Letters'
_journal_page_first              92
_journal_paper_doi               10.1021/jz402280w
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C14 H12.8 N4 O1.4'
_chemical_formula_weight         259.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.314(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.761(2)
_cell_length_b                   16.167(5)
_cell_length_c                   9.689(3)
_cell_measurement_reflns_used    2392
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.66
_cell_measurement_theta_min      2.52
_cell_volume                     1302.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8496
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_correction_T_min  0.9718
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0679P)^2^+0.2717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                2014
_reflns_number_total             2543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz402280w_si_003.cif
_cod_data_source_block           w154
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1302.9(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C14 H12.80 N4 O1.40'
_cod_database_code               8000198