Switchable Aromaticity in an Isostructural Mn Phthalocyanine Series Isolated in Five Separate Redox States.
Hunt, Camden; Peterson, Madeline; Anderson, Cassidy; Chang, Tieyan; Wu, Guang; Scheiner, Steve; Ménard, Gabriel; Journal of the American Chemical Society 141 (2019) 2604–2613; doi:10.1021/jacs.8b12899

data_4128172
_publ_section_title
;
 Switchable Aromaticity in an Isostructural Mn Phthalocyanine Series
 Isolated in Five Separate Redox States.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2604
_journal_page_last               2613
_journal_paper_doi               10.1021/jacs.8b12899
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C96 H132 K2 Mn N13 O20'
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_space_group_name_Hall           '-P 1'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         25.159
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_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       needle
_exptl_crystal_F_000             2044
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+4.7218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.2103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8457
_reflns_number_total             17131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b12899_si_005.cif
_cod_data_source_block           cch100_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        4823.2(16)
_cod_database_code               4128172
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              38204
_shelx_hkl_checksum              20914