Scandium and Yttrium Complexes Supported by NNCp Heteroscorpionate Ligands: Synthesis, Structure, and Polymerization of ϵ-Caprolactone
Otero, Antonio; Fernández-Baeza, Juan; Antiñolo, Antonio; Lara-Sánchez, Agustín; Martínez-Caballero, Emilia; Tejeda, Juan; Sánchez-Barba, Luis F.; Alonso-Moreno, Carlos; López-Solera, Isabel; Organometallics 27 (2008) 976–; doi:10.1021/om701033r

data_4070808
_publ_section_title
;
 Scandium and Yttrium Complexes Supported by NNCp Heteroscorpionate
 Ligands: Synthesis, Structure, and Polymerization of
 &#x03F5;-Caprolactone
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              976
_journal_paper_doi               10.1021/om701033r
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C21 H30 N4'
_chemical_formula_weight         338.49
_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                90.095(9)
_cell_angle_beta                 103.026(9)
_cell_angle_gamma                99.885(8)
_cell_formula_units_Z            2
_cell_length_a                   8.817(5)
_cell_length_b                   10.720(5)
_cell_length_c                   10.796(5)
_cell_measurement_temperature    180(2)
_cell_volume                     978.5(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3409
_diffrn_reflns_theta_full        19.46
_diffrn_reflns_theta_max         19.46
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.45630
_exptl_absorpt_correction_type   Semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         1568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.921
_refine_ls_shift/su_mean         0.061
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1375P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1802
_reflns_number_gt                1168
_reflns_number_total             1568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701033r_si.cif
_cod_data_source_block           compound_2b
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        978.6(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4070808