Tris(dithiolene) Complexes of Neodymium and Cerium: Mononuclear Species, Chains, and Honeycomb Networks
Mathieu Roger; Thérèse Arliguie; Pierre Thuéry; Marc Fourmigué; Michel Ephritikhine; Inorganic Chemistry 44 (2005) 584–593; doi:10.1021/ic049055i

data_4308493
_publ_contact_author_address
;
      CEA/Saclay, SCM (CNRS URA 331)
      B\^at. 125
      91191 Gif-sur-Yvette
      France
;
_publ_contact_author_email       arliguie@drecam.cea.fr
_publ_contact_author_fax         '33 (0) 1 69 08 66 40'
_publ_contact_author_name        'T. Arliguie'
_publ_contact_author_phone       '33 (0) 1 69 08 60 42'
_publ_section_title
;
Tris(dithiolene) Complexes of Neodymium and Cerium: Mononuclear Species,
Chains, and Honeycomb Networks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              584
_journal_page_last               593
_journal_paper_doi               10.1021/ic049055i
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C42.5 H60.5 N2.5 Na3 Nd O9 S12'
_chemical_formula_weight         1348.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                114.415(3)
_cell_angle_beta                 91.860(3)
_cell_angle_gamma                116.398(3)
_cell_formula_units_Z            2
_cell_length_a                   14.2753(9)
_cell_length_b                   14.8237(7)
_cell_length_c                   17.0518(10)
_cell_measurement_reflns_used    19776
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.76
_cell_volume                     2837.8(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f 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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.1003
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19776
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            'translucent light green'
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         9993
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0591
_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^)+(0.0431P)^2^+9.5422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                7138
_reflns_number_total             9993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049055isi20041215_120324_3.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C42.50 H60.50 N2.50 Na3 Nd O9 S12'
_cod_database_code               4308493