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_7105820
_publ_section_title
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 Self-assembly of [2x2] grids and a hexagon using bis(dipyrrin)s
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_journal_name_full               Chem.Commun.
_journal_page_first              704
_journal_paper_doi               10.1039/c0cc03765f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C206 H254 N16 Zn4'
_chemical_formula_weight         3215.73
_chemical_name_systematic
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?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 95.206(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.936(3)
_cell_length_b                   12.9012(17)
_cell_length_c                   28.201(4)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.34
_cell_volume                     9035(2)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2008)'
_computing_data_collection       'SAINT (Bruker-AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2008)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21591
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3444
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         21591
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0985P)^2^+0.5944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1849
_reflns_number_gt                12724
_reflns_number_total             21591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03765F.TXT
_cod_data_source_block           grid_9
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7105820