Aluminum Chloride Mediated Alkynylation of Boron Subphthalocyanine Chloride Using Trimethylsilyl-Capped Acetylenes.
Gotfredsen, Henrik; Jevric, Martyn; Broman, Søren L; Petersen, Anne U.; Nielsen, Mogens Brøndsted; The Journal of organic chemistry 81 (2016) 1–5; doi:10.1021/acs.joc.5b02719

data_4036553
_publ_section_title
;
 Aluminum Chloride Mediated Alkynylation of Boron Subphthalocyanine
 Chloride Using Trimethylsilyl-Capped Acetylenes.
;
_journal_issue                   1
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1
_journal_page_last               5
_journal_paper_doi               10.1021/acs.joc.5b02719
_journal_volume                  81
_journal_year                    2016
_chemical_formula_moiety         'C43 H22 B N7, C7 H16'
_chemical_formula_sum            'C50 H38 B N7'
_chemical_formula_weight         748.10
_chemical_melting_point          'above 230'
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_space_group_name_Hall           '-P 1'
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_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
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_audit_creation_method
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Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
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_cell_angle_alpha                72.403(6)
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_cell_length_c                   13.749(2)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    122(2)
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_computing_structure_solution    'XS (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_max 0.999
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1682 before and 0.0945 after correction.
The Ratio of minimum to maximum transmission is 0.7405.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            purple
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_exptl_crystal_recrystallization_method 'crystals grown from benzene/heptane'
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_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0556
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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^)+(0.0639P)^2^+0.7482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7957
_reflns_number_total             10748
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mo_d8v1427_0m-1
_cod_database_code               4036553
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.943
_olex2_refinement_description
;
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_shelx_res_checksum              26629
_shelx_hkl_checksum              15780
_olex2_submission_special_instructions 'No special instructions were received'