Tetra- and Octapyrroles Synthesized from Confusion and Fusion Approaches.
Kong, Jiahui; Zhang, Qiong; Savage, Mathew; Li, Minzhi; Li, Xin; Yang, Sihai; Liang, Xu; Zhu, Weihua; Ågren, Hans; Xie, Yongshu; Organic letters 18 (2016) 5046–5049; doi:10.1021/acs.orglett.6b02495

data_1555790
_publ_section_title
;
 Tetra- and Octapyrroles Synthesized from Confusion and Fusion Approaches.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              5046
_journal_page_last               5049
_journal_paper_doi               10.1021/acs.orglett.6b02495
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C40 H18 F15 N5 O'
_chemical_formula_weight         869.59
_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'
_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                 133.451(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2619(11)
_cell_length_b                   30.2509(7)
_cell_length_c                   10.0784(7)
_cell_measurement_reflns_used    6586
_cell_measurement_temperature    393(2)
_cell_measurement_theta_max      23.84
_cell_measurement_theta_min      2.16
_cell_volume                     3599.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      393(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14117
_diffrn_reflns_theta_full        74.22
_diffrn_reflns_theta_max         74.22
_diffrn_reflns_theta_min         4.02
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         7114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0613P)^2^+1.7056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                5943
_reflns_number_total             7114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol6b02495_si_001.cif
_cod_data_source_block           fsyala
_cod_original_cell_volume        3599.3(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1555790