Liquid crystalline and charge transport properties of double-decker cerium phthalocyanine complexes
Nekelson, Fabien; Monobe, Hirosato; Shiro, Motoo; Shimizu, Yo; Journal of Materials Chemistry 17 (2007) 2607–; doi:10.1039/b616848p

data_7202611
_publ_section_title
;
 Liquid crystalline and charge transport properties of double-decker
 cerium phthalocyanine complexes
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2607
_journal_paper_doi               10.1039/b616848p
_journal_volume                  17
_journal_year                    2007
_chemical_formula_moiety         'C192 H288 Ce N16 S16 '
_chemical_formula_sum            'C192 H288 Ce N16 S16'
_chemical_formula_weight         3473.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 121.196(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   31.232(2)
_cell_length_b                   35.725(2)
_cell_length_c                   20.2073(10)
_cell_measurement_reflns_used    106205
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      3.0
_cell_volume                     19286.3(19)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (R/MSC, Rigaku, 2005)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (R/MSC, Rigaku, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            157955
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             7464.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.04
_refine_diff_density_min         -1.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1789
_refine_ls_number_reflns         37594
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0968P)^2^+30.9793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2033
_reflns_number_gt                24140
_reflns_number_total             37594
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b616848p.txt
_cod_data_source_block           '_AC0916lt'
_cod_original_formula_sum        'C192 H288 Ce N16 S16 '
_cod_database_code               7202611