A disymmetric terpyridine based ligand for the formation of luminescent di-aquo lanthanide complexes.
Charbonnière, Loïc J; Mameri, Samir; Flot, David; Waltz, Fanny; Zandanel, Christelle; Ziessel, Raymond F.; Dalton transactions (Cambridge, England : 2003)  (2007) 2245–2253; doi:10.1039/b700837f

data_7005335
_publ_section_title
;
 A disymmetric terpyridine based ligand for the formation of
 luminescent di-aquo lanthanide complexes.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2245
_journal_page_last               2253
_journal_paper_doi               10.1039/b700837f
_journal_year                    2007
_chemical_formula_moiety         'C21 H15 O6 N4 Gd, 8 (H2O)'
_chemical_formula_sum            'C21 H15 Gd N4 O14'
_chemical_formula_weight         704.62
_chemical_name_systematic
;
?
;
_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                 98.572(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.277(3)
_cell_length_b                   12.8610(9)
_cell_length_c                   16.837(4)
_cell_measurement_reflns_used    17869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.91
_cell_measurement_theta_min      2.06
_cell_volume                     2628.8(9)
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_publication_material  'enCIFer, WinGx'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'marMOSAIC 225'
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'ESRF/EMBL microdiffractometer MD2M'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.873
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28952
_diffrn_reflns_theta_full        29.91
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         2.06
_diffrn_source_type              'ESRF-ID23-2 gemini microfocus beamline'
_exptl_absorpt_coefficient_mu    4.261
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.002
_refine_diff_density_max         1.652
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+14.3632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                3426
_reflns_number_total             3872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700837f.txt
_cod_data_source_block           cz45
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2628.8(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7005335