Design, synthesis and characterization of indole based anion sensing receptors
Manivannan, Ramalingam; Satheshkumar, Angupillai; El-Mossalamy, El-Sayed H.; Al-Harbi, Laila M.; Kosa, Samia A.; Elango, Kuppanagounder P.; New J. Chem. 39 (2015) 3936–; doi:10.1039/C4NJ01728E

data_7054767
_publ_section_title
;
 Design, synthesis and characterization of indole based anion sensing
 receptors
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              3936
_journal_paper_doi               10.1039/C4NJ01728E
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C23 H12 Br2 Cl N5, C3 H6 O'
_chemical_formula_sum            'C26 H18 Br2 Cl N5 O'
_chemical_formula_weight         611.72
_chemical_name_systematic        51352
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-01-09 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.578(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5072(8)
_cell_length_b                   21.5995(9)
_cell_length_c                   11.2524(5)
_cell_measurement_reflns_used    6093
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.43
_cell_measurement_theta_min      2.61
_cell_volume                     2553.6(2)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0735
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            37164
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         1.938
_exptl_absorpt_coefficient_mu    3.308
_exptl_absorpt_correction_T_max  0.4399
_exptl_absorpt_correction_T_min  0.3896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0032(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4499
_refine_ls_number_restraints     506
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0714P)^2^+4.7211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2282
_reflns_number_total             4499
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4nj01728e2.cif
_cod_data_source_block           1022944
_cod_depositor_comments          'Adding full bibliography for 7054767.cif.'
_cod_database_code               7054767
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.391
_shelx_estimated_absorpt_t_max   0.437
_shelx_res_checksum              30787