Strongly Fluorescent Hydrogel as a Blue-Emitting Nanomaterial: An Approach toward Understanding Fluorescence−Structure Relationship
Kim, Tae Ho; Seo, Joobeom; Lee, Soo Jin; Lee, Shim Sung; Kim, Jineun; Jung, Jong Hwa; Chemistry of Materials 19 (2007) 5815–; doi:10.1021/cm701880e

data_4001453
_publ_section_title
;
 Strongly Fluorescent Hydrogel as a Blue-Emitting Nanomaterial: An
 Approach toward Understanding Fluorescence&#x2212;Structure Relationship
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5815
_journal_paper_doi               10.1021/cm701880e
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C18 H18 N7 O9'
_chemical_formula_weight         476.39
_chemical_name_systematic
; 
 ? 
;
_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           SHELXTL
_cell_angle_alpha                110.96(3)
_cell_angle_beta                 100.17(3)
_cell_angle_gamma                94.53(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9200(18)
_cell_length_b                   11.111(2)
_cell_length_c                   11.748(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1057.3(4)
_computing_cell_refinement       'Bruker Proteum2'
_computing_data_collection       'Bruker Proteum2'
_computing_data_reduction        'Bruker Proteum2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.861
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'platinum coated double crystal'
_diffrn_radiation_source         PAL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82657
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2865
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.500
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.53(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         2865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.030
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.1307
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3780
_refine_ls_wR_factor_ref         0.4041
_reflns_number_gt                2584
_reflns_number_total             2865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm701880e-file003.cif
_cod_data_source_block           Compound1HNO3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1057.4(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001453