Oligocyclization of 2-(hydroxymethyl)pyrroles with electron-withdrawing groups at β-positions: formation and structural elucidation of porphyrinogens and hexaphyrinogens
Uno, Hidemitsu; Inoue, Kentarou; Inoue, Takashi; Ono, Noboru; Organic & Biomolecular Chemistry 1 (2003) 3857–3865; doi:10.1039/b307132d

data_7151523
_publ_section_title
;
 Oligocyclization of 2-(hydroxymethyl)pyrroles with electron-withdrawing
 groups at \b-positions: formation and structural elucidation of
 porphyrinogens and hexaphyrinogens
;
_journal_coden_ASTM              OBCRAK
_journal_issue                   21
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              3857
_journal_page_last               3865
_journal_paper_doi               10.1039/b307132d
_journal_volume                  1
_journal_year                    2003
_chemical_formula_moiety         'C56 H32 F20 N4 O8, 2(C2 H6 O) '
_chemical_formula_sum            'C60 H44 F20 N4 O10'
_chemical_formula_weight         1361.00
_space_group_IT_number           2
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_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.632(9)
_cell_angle_beta                 80.69(1)
_cell_angle_gamma                81.70(1)
_cell_formula_units_Z            1
_cell_length_a                   8.728(1)
_cell_length_b                   11.841(1)
_cell_length_c                   14.929(2)
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_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1437.8(3)
_computing_cell_refinement       CRYSTALCLEAR
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_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10249
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.23
_refine_ls_goodness_of_fit_ref   1.403
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         6023
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_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                4923
_reflns_number_total             6023
_reflns_threshold_expression     F^2^>2.0s(F^2^)
_cod_data_source_file            b307132d.txt
_cod_data_source_block           3d-2EtOH
_cod_depositor_comments
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The following automatic conversions were performed:
data name '_geom_hbond_site_distance_dh' replaced with
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'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_ha' replaced with
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'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_da' replaced with
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'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
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_cod_original_cell_volume        1437.9(3)
_cod_original_formula_sum        'C60 H44 F20 N4 O10 '
_cod_database_code               7151523