Synthesis, Structural Characterization, Aromatic Characteristics, and Metalation of Neo-Confused Porphyrins, a Newly Discovered Class of Porphyrin Isomers.
Li, Ruoshi; Lammer, Aaron D.; Ferrence, Gregory M.; Lash, Timothy D.; The Journal of organic chemistry 79 (2014) 4078–4093; doi:10.1021/jo500580e

data_4029320
_publ_section_title
;
 Synthesis, Structural Characterization, Aromatic Characteristics, and
 Metalation of Neo-Confused Porphyrins, a Newly Discovered Class of
 Porphyrin Isomers.
;
_journal_issue                   9
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4078
_journal_page_last               4093
_journal_paper_doi               10.1021/jo500580e
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C30 H30 N4 Ni1 O2'
_chemical_formula_sum            'C30 H30 N4 Ni O2'
_chemical_formula_weight         537.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_cell_angle_beta                 85.737(2)
_cell_angle_gamma                82.790(2)
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_cell_length_b                   10.8971(3)
_cell_length_c                   28.0896(8)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.84
_cell_measurement_theta_min      2.54
_cell_volume                     2442.07(11)
_computing_cell_refinement       'APEX2 & SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
<i>Ortep-3</i> for Windows (Farrugia, 2012) and <i>Mercury CSD</i> (Macrae et
 al., 2008)
;
_computing_publication_material
;
        <i>WinGX</i> (Farrugia, 2012) and <i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details
;
3672 frames were collected.  The total exposure time was 10.20 hours.
;
_diffrn_measurement_device_type  'Bruker APEX-II CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.946
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            96768
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.992
_diffrn_reflns_theta_min         0.731
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_exptl_crystal_colour            red
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
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_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         16020
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+1.6735P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                10280
_reflns_number_total             16020
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           gmf13009
_cod_depositor_comments
'Adding full bibliography for 4029318--4029321.cif.'
_cod_original_cell_volume        2442.07(12)
_cod_original_formula_sum        'C30 H30 N4 Ni1 O2'
_cod_database_code               4029320