Synthesis, Structure, Spectroscopic Properties, and Magnetic Properties of an Octakis(Alkylthio)-Substituted Lutetium(III) Bisphthalocyanine
Ayşe Gül Gürek; Vefa Ahsen; Dominique Luneau; Jacques Pécaut; Inorganic Chemistry 40 (2001) 4793–4797; doi:10.1021/ic010240v

data_4320192
_publ_contact_author
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Luneau, Dominique
Service de Chimie Inorganique et Biologique (UMR 5046)
D\'epartement de Recherche Fondamentale sur la Mati\`ere Condens\'ee
CEA-Grenoble
38054 Grenoble cedex 9, France
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_publ_contact_author_email       luneau@drfmc.ceng.cea.fr
_publ_contact_author_fax         '33 4 76 88 50 90'
_publ_contact_author_phone       '33 4 76 88 44 62'
_publ_section_title
;
 Synthesis, Structure, Spectroscopic Properties, and Magnetic Properties
 of an Octakis(Alkylthio)-Substituted Lutetium(III) Bisphthalocyanine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4793
_journal_page_last               4797
_journal_paper_doi               10.1021/ic010240v
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C160 H224 Lu N16 S16'
_chemical_formula_weight         3059.48
_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                 127.1190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.5575(15)
_cell_length_b                   32.7547(15)
_cell_length_c                   20.4891(10)
_cell_measurement_temperature    298(2)
_cell_volume                     16887.5(14)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_sigmaI/netI    0.1968
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54387
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6492
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         20361
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                8763
_reflns_number_total             20361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010240v.cif
_cod_data_source_block           lupc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4320192