A Polyaromatic Terdentate Binding Unit with Fused 5,6-Membered Chelates for Complexing s-, p-, d-, and f-Block Cations
Thi Nhu Y Hoang; Marie Humbert-Droz; Thibault Dutronc; Laure Guénée; Céline Besnard; Claude Piguet; Inorganic Chemistry 52 (2013) 5570–5580; doi:10.1021/ic400526j

data_4334790
_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
;
 A Polyaromatic Terdentate Binding Unit with Fused 5,6-Membered Chelates
 for Complexing s-, p-, d-, and f-Block Cations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5570
_journal_page_last               5580
_journal_paper_doi               10.1021/ic400526j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C17 H14 Cl Li N4 O5'
_chemical_formula_sum            'C17 H14 Cl Li N4 O5'
_chemical_formula_weight         396.71
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2012-07-17
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_cell_angle_alpha                111.463(8)
_cell_angle_beta                 94.292(6)
_cell_angle_gamma                93.597(7)
_cell_formula_units_Z            2
_cell_length_a                   7.4188(5)
_cell_length_b                   10.2066(10)
_cell_length_c                   12.4306(8)
_cell_measurement_reflns_used    2460
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      73.3179
_cell_measurement_theta_min      3.8397
_cell_volume                     869.40(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
  1 omega  -49.00   18.20   0.8000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -37.4365   38.0000   60.0000 84

  2 omega  -35.00   28.20   0.8000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -37.4365   38.0000 -150.0000 79

  3 omega  -94.00   22.00   0.8000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -37.4365   19.0000    0.0000 145

  4 omega   79.00  124.60   0.8000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       37.4365 -178.0000   30.0000 57

  5 omega   42.00   71.60   0.8000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       37.4365  -99.0000 -180.0000 37

  6 omega   58.00  124.40   0.8000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       37.4365  178.0000 -180.0000 83

  7 omega   57.00   96.20   0.8000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       37.4365  178.0000 -150.0000 49

  8 omega   52.00  115.20   0.8000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499 -111.0000   60.0000 79

  9 omega   34.00   89.20   0.8000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -30.0000  -30.0000 69

 10 omega   40.00  101.60   0.8000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -94.0000 -120.0000 77

 11 omega   40.00  108.00   0.8000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -94.0000  150.0000 85

 12 omega   27.00   70.20   0.8000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -94.0000  -60.0000 54

 13 omega   73.00  101.00   0.8000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -94.0000  -60.0000 35

 14 omega   32.00   98.40   0.8000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -45.0000  120.0000 83

 15 omega   30.00   83.60   0.8000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -30.0000   60.0000 67

 16 omega   89.00  170.60   0.8000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   30.0000    0.0000 102

 17 omega   32.00   98.40   0.8000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -45.0000  -90.0000 83

 18 omega   30.00   54.80   0.8000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -30.0000 -150.0000 31

 19 omega   56.00   92.00   0.8000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   15.0000  -60.0000 45

 20 omega  109.00  157.00   0.8000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   15.0000  -60.0000 60

 21 omega  102.00  178.00   0.8000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  111.0000 -150.0000 95
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1893399000
_diffrn_orient_matrix_UB_12      -0.0743683000
_diffrn_orient_matrix_UB_13      -0.0047835000
_diffrn_orient_matrix_UB_21      0.0881231000
_diffrn_orient_matrix_UB_22      -0.1310094000
_diffrn_orient_matrix_UB_23      0.0041661000
_diffrn_orient_matrix_UB_31      0.0125642000
_diffrn_orient_matrix_UB_32      0.0621674000
_diffrn_orient_matrix_UB_33      0.1337818000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5441
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         73.59
_diffrn_reflns_theta_min         3.84
_diffrn_source                   'SuperNova (Cu) x-ray Source'
_exptl_absorpt_coefficient_mu    2.299
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   analytical
_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            yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.2215
_exptl_crystal_size_mid          0.1526
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3365
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0793P)^2^+0.5752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                2976
_reflns_number_total             3365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400526j_si_002_4.cif
_cod_data_source_block           5
_cod_original_cell_volume        869.40(12)
_cod_database_code               4334790
_chemical_oxdiff_formula         'C34 H28 Cl2 Li2 N8 O10'
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97