Spin Coupling in the Supramolecular Structure of a New Tetra(Quinoline-TEMPO)Yttrium(III) Complex
Luca Maretti; Marilena Ferbinteanu; Fanica Cimpoesu; Saiful S. M. Islam; Yasunori Ohba; Takashi Kajiwara; Masahiro Yamashita; Seigo Yamauchi; Inorganic Chemistry 46 (2007) 660–669; doi:10.1021/ic0610841

data_4306894
_publ_contact_author_address
; Department of Chemistry, Graduate School of Science,
  Tohoku University, Sendai 980-8578, JAPAN
;
_publ_contact_author_email       marilena@agnus.chem.tohoku.ac.jp
_publ_contact_author_fax         81-22-795-6547
_publ_contact_author_name        'Marilena Ferbinteanu'
_publ_contact_author_phone       81-22-795-6546
_publ_section_title
;
Spin Coupling in the Supramolecular Structure of a New
Tetra(Quinoline-TEMPO)Yttrium(III) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              660
_journal_page_last               669
_journal_paper_doi               10.1021/ic0610841
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C86 H107 K N11 O16.25 Y'
_chemical_formula_weight         1682.84
_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                111.181(3)
_cell_angle_beta                 106.205(4)
_cell_angle_gamma                92.444(3)
_cell_formula_units_Z            2
_cell_length_a                   15.3236(16)
_cell_length_b                   15.4411(17)
_cell_length_c                   21.331(3)
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.43
_cell_volume                     4460.8(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.1900
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44485
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.92805
_exptl_absorpt_correction_T_min  0.74570
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         20332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.718
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          26.360
_refine_ls_shift/su_mean         0.287
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc 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_gt          0.1518
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                8735
_reflns_number_total             20332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0610841si20060615_094115.cif
_cod_data_source_block           qt4yk
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4460.9(9)
_cod_database_code               4306894