4f Gadolinium(III) Complex Involving Tetrathiafulvalene-amido-2-pyrimidine-1-oxide as a Ligand
Fabrice Pointillart; Yann Le Gal; Stéphane Golhen; Olivier Cador; Lahcène Ouahab; Inorganic Chemistry 48 (2009) 4631–4633; doi:10.1021/ic9003966

data_4302245
_publ_contact_author_address
;Organom\'etalliques et Mat\'eriaux Mol\'eculaires
UMR 6226 CNRS-UR1 Sciences Chimiques de Rennes
Universit\'e de Rennes 1
35042 Rennes cedex
FRANCE
;
_publ_contact_author_email       lahcene.ouahab@univ-rennes1.fr
_publ_contact_author_fax         '+33 2 23 23 68 40'
_publ_contact_author_name        'Lahc\`ene Ouahab'
_publ_contact_author_phone       '+33 2 23 23 56 59'
_publ_section_title
;
4f Gadolinium(III) Complex Involving
Tetrathiafulvalene-amido-2-pyrimidine-1-oxide as a Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4631
_journal_page_last               4633
_journal_paper_doi               10.1021/ic9003966
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C11 H7 F6 N3 O2 P S4'
_chemical_formula_weight         486.41
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.493(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.7342(4)
_cell_length_b                   17.4733(8)
_cell_length_c                   19.6120(7)
_cell_measurement_reflns_used    4093
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.700
_cell_measurement_theta_min      2.910
_cell_volume                     3334.6(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare al, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       CCD
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7352
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0870P)^2^+0.2881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                2611
_reflns_number_total             4270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9003966_si_002_2.cif
_cod_data_source_block           L-PF6
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4302245