Assembled structures of dipyrrins and their oligomers bridged by dioxy-boron moieties.
Maeda, Hiromitsu; Nishimura, Yuki; Hiroto, Satoru; Shinokubo, Hiroshi; Dalton transactions (Cambridge, England : 2003) 42 (2013) 15885–15888; doi:10.1039/c3dt50783a

data_7023142
_publ_section_title
;
 Assembled structures of dipyrrins and their oligomers bridged by
 dioxy-boron moieties.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15885
_journal_page_last               15888
_journal_paper_doi               10.1039/c3dt50783a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C57 H51 B3 Cl0 N6 O6'
_chemical_formula_sum            'C57 H51 B3 Cl0 N6 O6'
_chemical_formula_weight         948.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                64.525(8)
_cell_angle_beta                 77.294(10)
_cell_angle_gamma                69.346(9)
_cell_formula_units_Z            2
_cell_length_a                   10.6177(3)
_cell_length_b                   19.8727(2)
_cell_length_c                   20.9723(5)
_cell_measurement_reflns_used    13136
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.22
_cell_measurement_theta_min      2.01
_cell_volume                     3726.0(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30415
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_T_max  0.9891
_exptl_absorpt_correction_T_min  0.9891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.386
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         16325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.386
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.115
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2178
_refine_ls_wR_factor_ref         0.2264
_reflns_number_gt                10831
_reflns_number_total             16325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50783a.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        3725.98(14)
_cod_database_code               7023142