Regioselective β-pyrrolic electrophilic substitution of hydrodipyrrin–dialkylboron complexes facilitates access to synthetic models for chlorophyll f
Liu, Mengran; Ptaszek, Marcin; Mass, Olga; Minkler, Daniel F.; Sommer, Roger D.; Bhaumik, Jayeeta; Lindsey, Jonathan S.; New Journal of Chemistry 38 (2014) 1717–; doi:10.1039/c3nj01508d

data_7054032
_publ_section_title
;
 Regioselective \b-pyrrolic electrophilic substitution of
 hydrodipyrrin--dialkylboron complexes facilitates access to synthetic
 models for chlorophyll f
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1717
_journal_paper_doi               10.1039/c3nj01508d
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C20 H35 B N2 '
_chemical_formula_sum            'C20 H35 B N2'
_chemical_formula_weight         314.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 110.7227(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.8194(3)
_cell_length_b                   7.93900(10)
_cell_length_c                   16.6596(3)
_cell_measurement_reflns_used    9052
_cell_measurement_temperature    110
_cell_measurement_theta_max      22.191
_cell_measurement_theta_min      2.208
_cell_volume                     1956.92(6)
_computing_cell_refinement       Apex2
_computing_data_collection       Apex2
_computing_data_reduction        SAINT+
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       'Bruker-Nonius X8 Apex2'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .031
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            110726
_diffrn_reflns_theta_full        26.66
_diffrn_reflns_theta_max         26.66
_diffrn_reflns_theta_min         2.00
_diffrn_source                   'xray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .06
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.922504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0410 before and 0.0352 after correction.
The Ratio of minimum to maximum transmission is 0.9225.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'pale greenish yellow'
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             696.32
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.09
_refine_diff_density_max         .47
_refine_diff_density_min         -.24
_refine_ls_extinction_coef       0.5(4)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   2.80
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         2991
_refine_ls_R_factor_all          .074
_refine_ls_R_factor_obs          .052
_refine_ls_shift/esd_max         .000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(\s^2^(F)+ .0005F^2^) '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .157
_refine_ls_wR_factor_obs         .079
_reflns_number_observed          2997
_reflns_number_total             4114
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            c3nj01508d2.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C20 H35 B N2 '
_cod_database_code               7054032