Synthesis and Properties of Boron(III)-Coordinated Subbacteriochlorins
Shin-ya Hayashi; Eiji Tsurumaki; Yasuhide Inokuma; Pyosang Kim; Young Mo Sung; Dongho Kim; Atsuhiro Osuka; Journal of the American Chemical Society 133 (2011) 4254–4256; doi:10.1021/ja200669a

data_4105847
_publ_section_title
;
 Synthesis and Properties of Boron(III)-Coordinated Subbacteriochlorins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4254
_journal_page_last               4256
_journal_paper_doi               10.1021/ja200669a
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C35 H30 B1 N3 O1 '
_chemical_formula_sum            'C72 H63 B2 N7 O2'
_chemical_formula_weight         1079.91
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 115.098(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.251(4)
_cell_length_b                   18.924(6)
_cell_length_c                   13.226(5)
_cell_measurement_reflns_used    18829
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      17.6
_cell_measurement_theta_min      3.1
_cell_volume                     2776.8(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25648
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_correction_T_min  0.9695
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       prism
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2.7(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         12211
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0918P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                7361
_reflns_number_total             12211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja200669a_si_002.cif
_cod_data_source_block           91212hay
_cod_original_cell_volume        2776.9(16)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4105847