A New Tetragonal Crystalline Polymorph of Lithium Octa-n-Butoxy-Naphthalocyanine (LiNc-BuO) Radical: Structural, Magnetic and Oxygen-Sensing Properties
Pandian, Ramasamy P.; Raju, Nandyala P.; Gallucci, Judith C.; Woodward, Patrick M.; Epstein, Arthur J.; Kuppusamy, Periannan; Chemistry of Materials 22 (2010) 6254–; doi:10.1021/cm101733h

data_4000912
_publ_section_title
;
 A New Tetragonal Crystalline Polymorph of Lithium
 Octa-n-Butoxy-Naphthalocyanine (LiNc-BuO) Radical: Structural, Magnetic
 and Oxygen-Sensing Properties
;
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6254
_journal_paper_doi               10.1021/cm101733h
_journal_volume                  22
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C80 H88 Li N8 O8'
_chemical_formula_sum            'C80 H88 Li N8 O8'
_chemical_formula_weight         1296.52
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
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_audit_creation_date             2009-09-10T15:09:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4360(10)
_cell_length_b                   15.4360(10)
_cell_length_c                   28.831(2)
_cell_measurement_temperature    150(2)
_cell_volume                     6869.6(8)
_computing_cell_refinement       'Bruker SAINT v7.46A'
_computing_data_collection       'Bruker APEX2 v2008.6.0'
_computing_data_reduction        'Bruker SAINT v7.46A'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.1247
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            104308
_diffrn_reflns_theta_full        29.04
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Sheldrick)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2764
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7085
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1360P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2496
_reflns_number_gt                3180
_reflns_number_total             7085
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cm101733h_si_002.cif
_cod_data_source_block           Pandian1746
_cod_original_sg_symbol_H-M      P41212
_cod_database_code               4000912