The First Slipped Pseudo-Quadruple-Decker Complex of Phthalocyanines
Hongchuan Zhang; Rongmin Wang; Peihua Zhu; Zefeng Lai; Juan Han; Chi-Fung Choi; Dennis K. P. Ng; Xuegui Cui; Changqin Ma; Jianzhuang Jiang; Inorganic Chemistry 43 (2004) 4740–4742; doi:10.1021/ic049705i

data_4311355
_publ_section_title
;
 The First Slipped Pseudo-Quadruple-Decker Complex of Phthalocyanines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4740
_journal_page_last               4742
_journal_paper_doi               10.1021/ic049705i
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C194 H200 N32 Na2 O18 Sm2'
_chemical_formula_weight         3614.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 111.3920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.6327(8)
_cell_length_b                   31.5770(16)
_cell_length_c                   19.6687(10)
_cell_measurement_reflns_used    47908
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.70
_cell_volume                     9040.2(8)
_computing_cell_refinement
;
SAINT-PLUS for Windows NT, Ver. 6.0, Bruker AXS Inc., Madison, Wisconsin,
USA, 1997.
;
_computing_data_collection
;
SMART for Windows NT, Bruker AXS Inc., Madison, Wisconsin, USA, 1998.
;
_computing_data_reduction
;
SAINT-PLUS for Windows NT, Ver. 6.0, Bruker AXS Inc., Madison, Wisconsin,
USA, 1997.
;
_computing_molecular_graphics
;
XP, Ver. 6.1, Bruker AXS Inc., Madison, Wisconsin, USA, 2000.
;
_computing_publication_material
;
SHELXTL-Bruker AXS Inc., Madison, Wisconsin, USA, 1998.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47908
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.9249
_exptl_absorpt_correction_T_min  0.8291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   25.00
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3756
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.874
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.00000(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1274
_refine_ls_number_reflns         15615
_refine_ls_number_restraints     298
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1257P)^2^+19.0636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.2266
_reflns_number_gt                10394
_reflns_number_total             15615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049705isi20040307_112445.cif
_cod_data_source_block           sad
_cod_database_code               4311355