Installation/Modulation of the Emission Response via Click Reaction
Subhendu Sekhar Bag; Rajen Kundu; Journal of Organic Chemistry 76 (2011) 3348–3356; doi:10.1021/jo200231k

data_4026260
_publ_section_title
;
 Installation/Modulation of the Emission Response via Click Reaction
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3348
_journal_page_last               3356
_journal_paper_doi               10.1021/jo200231k
_journal_volume                  76
_journal_year                    2011
_chemical_formula_moiety         'C19 H11 Br N4 '
_chemical_formula_sum            'C19 H11 Br N4'
_chemical_formula_weight         375.22
_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                105.234(5)
_cell_angle_beta                 94.855(5)
_cell_angle_gamma                116.184(4)
_cell_formula_units_Z            4
_cell_length_a                   10.989(2)
_cell_length_b                   11.956(2)
_cell_length_c                   14.877(4)
_cell_measurement_reflns_used    3272
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.53
_cell_measurement_theta_min      2.84
_cell_volume                     1646.4(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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11509
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    2.503
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       Rod
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0450P)^2^+0.0006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                3115
_reflns_number_total             8196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo200231k_si_003.cif
_cod_data_source_block           rk-27-a
_cod_original_cell_volume        1646.5(6)
_cod_original_formula_sum        'C19 H11 Br N4 '
_cod_database_code               4026260