First Complexes of Scandium and Yttrium with NNO and NNS Heteroscorpionate Ligands
Antonio Otero; Juan Fernández-Baeza; Antonio Antiñolo; Juan Tejeda; Agustín Lara-Sánchez; Luis Sánchez-Barba; Emilia Martínez-Caballero; Ana M. Rodríguez; Isabel López-Solera; Inorganic Chemistry 44 (2005) 5336–5344; doi:10.1021/ic050525y

data_4309289
_publ_section_title
;
First Complexes of Scandium and Yttrium with NNO and NNS Heteroscorpionate
Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5336
_journal_page_last               5344
_journal_paper_doi               10.1021/ic050525y
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C16 H32 Li O4, C12 H15 Cl3 N4 S2 Sc'
_chemical_formula_sum            'C28 H47 Cl3 Li N4 O4 S2 Sc'
_chemical_formula_weight         726.07
_chemical_name_systematic
;
 ?
;
_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                71.65(4)
_cell_angle_beta                 86.50(4)
_cell_angle_gamma                80.98(3)
_cell_formula_units_Z            2
_cell_length_a                   9.614(4)
_cell_length_b                   13.016(5)
_cell_length_c                   15.496(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     1817.6(14)
_computing_cell_refinement       'Nonius (control program)'
_computing_data_collection       'Nonius (control program)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'four circle diffractometer Nonius-Mach3'
_diffrn_measurement_method       '\w/2\q 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  0.0901
_diffrn_reflns_av_sigmaI/netI    0.2925
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9060
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.15
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.7971
_exptl_absorpt_correction_T_min  0.4036
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         8740
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.2853
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          1.578
_refine_ls_shift/su_mean         0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1007P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.2493
_reflns_number_gt                2468
_reflns_number_total             8740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050525ysi20050406_115434_2.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'psi scan' changed to
'psi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1817.6(13)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               4309289