Synthesis and Properties of Subphthalocyanine-Tetracyanobutadiene-Ferrocene Triads.
Muñoz, Alberto Viñas; Gotfredsen, Henrik; Jevric, Martyn; Kadziola, Anders; Hammerich, Ole; Nielsen, Mogens Brøndsted; The Journal of organic chemistry 83 (2018) 2227–2234; doi:10.1021/acs.joc.7b03122

data_4033511
_publ_section_title
;
 Synthesis and Properties of
 Subphthalocyanine-Tetracyanobutadiene-Ferrocene Triads.
;
_journal_issue                   4
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2227
_journal_page_last               2234
_journal_paper_doi               10.1021/acs.joc.7b03122
_journal_volume                  83
_journal_year                    2018
_chemical_formula_sum            'C49 H29 B Fe N10'
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_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'APEX3 v2016.9-0'
_diffrn_ambient_temperature      122(2)
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_diffrn_reflns_av_unetI/netI     0.1445
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -38
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_max         21.184
_diffrn_reflns_theta_min         2.173
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5465
_exptl_absorpt_correction_type   multi-scan
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.31(7)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_gt           0.1024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+180.2872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2348
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5651
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_cod_depositor_comments
'Adding full bibliography for 4033510--4033511.cif.'
_cod_original_cell_volume        7564(24)
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