Design and Syntheses of Novel Fluorescent Organosilicon–Based Chemosensors Through Click Silylation: Detection of Biogenic Amines
Singh, Gurjaspreet; Mangat, SatinderPal Singh; Sharma, Hemant; Singh, Jandeep; Arora, Aanchal; Pannu, Ajay Pal Singh; Singh, Narinder; RSC Advances  (2014) –; doi:10.1039/C4RA02270J

data_7217249
_publ_section_title
;
 Design and Syntheses of Novel Fluorescent Organosilicon--Based
 Chemosensors Through Click Silylation: Detection of Biogenic Amines
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/C4RA02270J
_journal_year                    2014
_chemical_formula_moiety         'C16 H29 N5 O4 Si'
_chemical_formula_sum            'C16 H29 N5 O4 Si'
_chemical_formula_weight         383.53
_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                63.047(5)
_cell_angle_beta                 73.639(3)
_cell_angle_gamma                65.682(5)
_cell_formula_units_Z            2
_cell_length_a                   10.480(5)
_cell_length_b                   10.536(4)
_cell_length_c                   11.090(5)
_cell_measurement_reflns_used    6008
_cell_measurement_temperature    163
_cell_measurement_theta_max      72.0
_cell_measurement_theta_min      6.9
_cell_volume                     987.8(8)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      163
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.939
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13309
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         71.96
_diffrn_reflns_theta_min         6.86
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.8168
_exptl_absorpt_correction_T_min  0.7785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Rigaku CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0078(12)
_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   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0894P)^2^+0.6803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1740
_reflns_number_gt                3328
_reflns_number_total             3631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra02270j2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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_database_code               7217249