Protonation and Complexation Properties of Polyaromatic Terdentate Six-Membered Chelate Ligands
Thi Nhu Y Hoang; Timothée Lathion; Laure Guénée; Emmanuel Terazzi; Claude Piguet; Inorganic Chemistry 51 (2012) 8567–8575; doi:10.1021/ic301126y

data_4329952
_publ_contact_author_address
;Department of inorganic, analytic and applied chemistry 
University of Geneva, Sciences II 
30 quai Ernest-Ansermet 
CH-1211 Gen\`eve 4 
;
_publ_contact_author_email       claude.Piguet@unige.ch
_publ_contact_author_fax         '+41 (0)22 379 68 30 '
_publ_contact_author_name        'Claude Piguet'
_publ_contact_author_phone       '+41 (0)22 379 60 34'
_publ_section_title
;
 Protonation and Complexation Properties of Polyaromatic Terdentate
 Six-Membered Chelate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8567
_journal_page_last               8575
_journal_paper_doi               10.1021/ic301126y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C23 H16 N3, C F3 O3 S'
_chemical_formula_sum            'C24 H16 F3 N3 O3 S'
_chemical_formula_weight         483.46
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   difmap
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.942(3)
_cell_angle_beta                 100.918(3)
_cell_angle_gamma                94.309(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3518(3)
_cell_length_b                   10.5566(4)
_cell_length_c                   14.0959(6)
_cell_measurement_reflns_used    5096
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      73.2458
_cell_measurement_theta_min      3.2620
_cell_volume                     1047.63(8)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  ShelX_Acta
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) x-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6742
_diffrn_reflns_theta_full        66.97
_diffrn_reflns_theta_max         73.40
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.619
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.3383
_exptl_crystal_size_mid          0.2567
_exptl_crystal_size_min          0.0531
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+0.6138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                3733
_reflns_number_total             4070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301126y_si_002_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        1047.62(7)
_cod_database_code               4329952