meso-Aryl Core-Modified Fused Sapphyrins: Syntheses and Structural Diversity.
Karthik, Ganesan; Srinivasan, A.; Chandrashekar, Tavarekere K.; Organic letters 16 (2014) 3472–3475; doi:10.1021/ol501395t

data_1516690
_publ_section_title
;
 meso-Aryl Core-Modified Fused Sapphyrins: Syntheses and Structural
 Diversity.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              3472
_journal_page_last               3475
_journal_paper_doi               10.1021/ol501395t
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C60 H52 N2 S4'
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_chemical_name_systematic
;
 ?
;
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_cell_angle_beta                 110.628(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.860(6)
_cell_length_b                   26.508(12)
_cell_length_c                   15.338(7)
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_cell_measurement_theta_min      2.35
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_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT A'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_exptl_absorpt_process_details   SADABS-2008/1
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_exptl_crystal_density_method    'not measured'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+2.4655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
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_cod_data_source_file            ol501395t_si_002.cif
_cod_data_source_block           tkc_gk_s_sap_1r
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1516690.cif.
;
_cod_original_cell_volume        4893(3)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               1516690