Ligand-Centered Near-Infrared Luminescence from Lanthanide Complexes with Chelating Nitronyl Nitroxide Free Radicals
Christophe Lescop; Dominique Luneau; Guillaume Bussière; Myriam Triest; Christian Reber; Inorganic Chemistry 39 (2000) 3740–3741; doi:10.1021/ic0004941

data_4321275
_publ_contact_author
;
      Christian Reber
      Department of Chemistry
      University of Bern
      3012 Bern
      Switzerland
;
_publ_contact_author_email       reber@chimie.umontreal.ca
_publ_contact_author_fax         '01141 31 631 43 22'
_publ_contact_author_phone       '01141 31 631 43 17'
_publ_section_title
;
 Ligand-Centered Near-Infrared Luminescence from Lanthanide Complexes with
 Chelating Nitronyl Nitroxide Free Radicals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3740
_journal_page_last               3741
_journal_paper_doi               10.1021/ic0004941
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C28 H34 Gd N11 O13'
_chemical_formula_weight         889.91
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1831(10)
_cell_length_b                   13.1600(7)
_cell_length_c                   14.4107(7)
_cell_measurement_temperature    298(2)
_cell_volume                     3638.0(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22941
_diffrn_reflns_theta_max         29.06
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.393
_refine_ls_goodness_of_fit_obs   0.404
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7728
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.393
_refine_ls_restrained_S_obs      0.404
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_obs          0.0206
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0625
_refine_ls_wR_factor_obs         0.0528
_reflns_number_observed          5357
_reflns_number_total             7728
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0004941_2.cif
_cod_data_source_block           spg33
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321275