Self-assembly of [2x2] grids and a hexagon using bis(dipyrrin)s
Li Ma; Brian Patrick; David Dolphin; Chem.Commun. 47 (2011) 704–; doi:10.1039/c0cc03765f

data_7105821
_publ_section_title
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 Self-assembly of [2x2] grids and a hexagon using bis(dipyrrin)s
;
_journal_name_full               Chem.Commun.
_journal_page_first              704
_journal_paper_doi               10.1039/c0cc03765f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C243.24 H219.24 Cl9.72 F12 N24 Zn6'
_chemical_formula_weight         4443.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   24.2358(14)
_cell_length_b                   24.2358(14)
_cell_length_c                   11.8480(6)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    103.0(1)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.40
_cell_volume                     6026.9(6)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2009)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2009)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      103.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            50775
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2286
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0896P)^2^+13.1370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                5647
_reflns_number_total             7126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03765F.TXT
_cod_data_source_block           hexagon_11
_cod_original_cell_volume        6026.8(6)
_cod_database_code               7105821