Neo-N-confused Phlorins and Phlorinone: Rational Synthesis and Tunable Properties.
Kong, Jiahui; Shao, Jiewei; Li, Chengjie; Qi, Dongdong; Li, Minzhi; Liang, Xu; Zhu, Weihua; Jiang, Jianzhuang; Xie, Yongshu; Organic letters 19 (2017) 650–653; doi:10.1021/acs.orglett.6b03816

data_1545137
_publ_section_title
;
 Neo-N-confused Phlorins and Phlorinone: Rational Synthesis and Tunable
 Properties.
;
_journal_issue                   3
_journal_name_full               'Organic letters'
_journal_page_first              650
_journal_page_last               653
_journal_paper_doi               10.1021/acs.orglett.6b03816
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C60.5 H43 Cl F15 N4'
_chemical_formula_weight         1146.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_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                119.302(3)
_cell_angle_beta                 106.276(2)
_cell_angle_gamma                96.5360(10)
_cell_formula_units_Z            2
_cell_length_a                   14.8431(13)
_cell_length_b                   15.2118(14)
_cell_length_c                   15.2461(15)
_cell_measurement_temperature    298(2)
_cell_volume                     2749.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13924
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.9449
_exptl_absorpt_correction_T_min  0.9329
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         9520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1135P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.2104
_reflns_number_gt                4426
_reflns_number_total             9520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol6b03816_si_003.cif
_cod_data_source_block           160414e
_cod_depositor_comments
'Adding full bibliography for 1545137--1545139.cif.'
_cod_original_cell_volume        2749.1(4)
_cod_original_formula_sum        'C60.50 H43 Cl F15 N4'
_cod_database_code               1545137