Quaterpyrroles as building blocks for the synthesis of expanded porphyrins.
Anguera, Gonzalo; Kauffmann, Brice; Borrell, José I; Borrós, Salvador; Sánchez-García, David; Organic letters 17 (2015) 2194–2197; doi:10.1021/acs.orglett.5b00767

data_1554968
_publ_section_title
;
 Quaterpyrroles as building blocks for the synthesis of expanded
 porphyrins.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              2194
_journal_page_last               2197
_journal_paper_doi               10.1021/acs.orglett.5b00767
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C70 H56 N8 O8'
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;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_collection
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CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
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_computing_molecular_graphics    'ShelXle (H&#x00C3;&#x00BC;bschle, 2011)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
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_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
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_diffrn_measurement_device_type
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_reflns_theta_full        67.679
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_diffrn_source                   'Rotating Anode'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1904P)^2^+1.1161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2998
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_reflns_number_gt                7572
_reflns_number_total             10458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol5b00767_si_004.cif
_cod_data_source_block           compound17
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3190.0(12)
_cod_database_code               1554968
_shelxl_version_number           2013-4
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_shelx_hkl_checksum              40878
_shelx_fab_checksum              22457