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_8000199
_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 N4 O'
_chemical_formula_weight         252.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.619(2)
_cell_angle_beta                 109.189(2)
_cell_angle_gamma                109.599(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5326(11)
_cell_length_b                   9.6002(13)
_cell_length_c                   10.1649(14)
_cell_measurement_reflns_used    1058
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.23
_cell_volume                     621.42(15)
_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      190(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX 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  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3355
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_correction_T_min  0.9666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0597P)^2^+0.1342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                1858
_reflns_number_total             2383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz402280w_si_002.cif
_cod_data_source_block           w122
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               8000199