2-Dimensional Analytic Approach for Anion Differentiation with Chromofluorogenic Receptors
T. Daniel Thangadurai; N. Jiten Singh; In-Chul Hwang; Jung Woo Lee; R. Prakash Chandran; Kwang S. Kim; Journal of Organic Chemistry 72 (2007) 5461–5464; doi:10.1021/jo070791o

data_4024025
_publ_contact_author_address
;Pohang University of Science and Technology
Department of Chemistry
San31 Hyoja Dong, Nam-Gu,
Pohang, Kyungbuk, 
790-784, Korea
;
_publ_contact_author_email       spfe@postech.ac.kr
_publ_contact_author_fax         (82)54-279-8137
_publ_contact_author_name        'In-Chul Hwang'
_publ_contact_author_phone       (82)54-279-8135
_publ_section_title
;
 2-Dimensional Analytic Approach for Anion Differentiation
 with Chromofluorogenic Receptors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5461
_journal_page_last               5464
_journal_paper_doi               10.1021/jo070791o
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C34 H23 Cl2 N5 O2, C16 H36 N, C2 H3 O2'
_chemical_formula_sum            'C52 H62 Cl2 N6 O4'
_chemical_formula_weight         905.98
_chemical_name_common            DNUDCC
_chemical_name_systematic
; 
 1,8-Di(1-naphthalenyl)ureayl-3,6-dichloro-carbazole 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.146(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.5494(7)
_cell_length_b                   26.2674(17)
_cell_length_c                   32.450(2)
_cell_measurement_reflns_used    831
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.820
_cell_measurement_theta_min      4.780
_cell_volume                     9787.8(11)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1021
_diffrn_reflns_av_sigmaI/netI    0.1922
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            56983
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     987
_refine_ls_number_reflns         19971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.3114
_refine_ls_R_factor_gt           0.1304
_refine_ls_shift/su_max          4.773
_refine_ls_shift/su_mean         0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1132P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2754
_refine_ls_wR_factor_ref         0.3600
_reflns_number_gt                5767
_reflns_number_total             19971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo070791osi20070416_030009.cif
_cod_data_source_block           Carbazole
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4024025