A new bis-tetraamine ligand with a chromophoric 4-(9-anthracenyl)-2,6-dimethylpyridinyl linker for glyphosate and ATP sensing.
Pouessel, Jacky; Abada, Sabah; Le Bris, Nathalie; Elhabiri, Mourad; Charbonnière, Loïc J; Tripier, Raphaël; Dalton transactions (Cambridge, England : 2003) 42 (2013) 4859–4872; doi:10.1039/c3dt32325k

data_7021166
_publ_section_title
;
 A new bis-tetraamine ligand with a chromophoric
 4-(9-anthracenyl)-2,6-dimethylpyridinyl linker for glyphosate and ATP
 sensing.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4859
_journal_page_last               4872
_journal_paper_doi               10.1039/c3dt32325k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C25 H21 N O4'
_chemical_formula_weight         399.43
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-11-23T16:11:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.917(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0913(17)
_cell_length_b                   10.8393(9)
_cell_length_c                   13.9585(15)
_cell_measurement_reflns_used    1597
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      3.06
_cell_volume                     1991.5(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1980-2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method
;
4 stepped omega-scans over 115 deg. with kappa -79 deg. (chi -58.3 deg.),
phi 0, 90, 180, 270 deg.
step 1 deg., exposure time 45 s
detector distance 50 mm
detector angle 30 deg.
;
_diffrn_orient_matrix_UB_11      0.0499078868
_diffrn_orient_matrix_UB_12      -0.0245904745
_diffrn_orient_matrix_UB_13      0.0195451
_diffrn_orient_matrix_UB_21      0.0064537639
_diffrn_orient_matrix_UB_22      0.0242043907
_diffrn_orient_matrix_UB_23      0.0491422255
_diffrn_orient_matrix_UB_31      -0.0192808137
_diffrn_orient_matrix_UB_32      -0.0555863892
_diffrn_orient_matrix_UB_33      0.0127664168
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.1024
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8568
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.5
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.076
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                1180
_reflns_number_total             2465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32325k.txt
_cod_data_source_block           jp218f3-a0
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7021166