Construction of multidimensional nanostructures by self-assembly of a porphyrin analogue
Huang, Changshui; Li, Yuliang; Yang, Ji’en; Cheng, Nan; Liu, Huibiao; Li, Yongjun; Chemical Communications 46 (2010) 3161–3163; doi:10.1039/b927059k

data_7105499
_publ_section_title
;
 Construction of multidimensional nanostructures by self-assembly of a
 porphyrin analogue
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              3161
_journal_page_last               3163
_journal_paper_doi               10.1039/b927059k
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C60 H44 Cl N3 Zn'
_chemical_formula_weight         907.80
_chemical_name_common            TMBPZnCl
_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                100.74(3)
_cell_angle_beta                 100.99(3)
_cell_angle_gamma                106.80(3)
_cell_formula_units_Z            2
_cell_length_a                   10.586(2)
_cell_length_b                   14.091(3)
_cell_length_c                   17.994(4)
_cell_measurement_reflns_used    7148
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.19
_cell_volume                     2437.8(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics
;
Mercury: visualization and analysis of crystal structures, C. F. Macrae,
P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33080
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.9764
_exptl_absorpt_correction_T_min  0.9261
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         11168
_refine_ls_number_restraints     463
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+2.0864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                9601
_reflns_number_total             11168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927059k.txt
_cod_data_source_block           mx328
_cod_original_cell_volume        2437.8(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105499