Complementary face-to-face dimer formation from meso-aryl subporphyrins bearing a 2-carboxyphenyl group.
Inokuma, Yasuhide; Osuka, Atsuhiro; Chemical communications (Cambridge, England)  (2007) 2938–2940; doi:10.1039/b706573f

data_7102038
_publ_section_title
;
 Complementary face-to-face dimer formation from meso-aryl
 subporphyrins bearing a 2-carboxyphenyl group.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2938
_journal_page_last               2940
_journal_paper_doi               10.1039/b706573f
_journal_year                    2007
_chemical_formula_moiety         'C84 H52 B2 N6 O4, 2(C H2 Cl2)'
_chemical_formula_sum            'C86 H56 B2 Cl4 N6 O4'
_chemical_formula_weight         1400.79
_chemical_name_common
;
bis[(5,10-diphenyl-15-(4-(trans-2-
carboxystyryl)phenyl)subporphyrinato)boron(III)]
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 112.961(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.823(3)
_cell_length_b                   12.328(4)
_cell_length_c                   18.763(4)
_cell_measurement_reflns_used    19740
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3370.0(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_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  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25828
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_correction_T_min  0.9541
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5920
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0816P)^2^+4.0186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                4137
_reflns_number_total             5920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706573f.txt
_cod_data_source_block           s-mix-di
_cod_database_code               7102038