The influence of the axial group on the crystal structures of boron subphthalocyanines.
Zigelstein, Rachel; Lough, Alan J.; Bender, Timothy P.; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624006934

data_2312607
_publ_section_title
;
 The influence of the axial group on the crystal structures of boron
 subphthalocyanines.
;
_journal_coeditor_code           DG3059
_journal_issue                   10
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624006934
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '6C32 H29 B N6 O, 2H2 O0.50'
_chemical_formula_moiety         '6(C32 H29 B N6 O), 2(H2 O0.50)'
_chemical_formula_sum            'C192 H178 B6 N36 O7'
_chemical_formula_weight         3166.55
_chemical_name_systematic
;
(Octanolato)(subphthalocyaninato)boron
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
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_cell_angle_alpha                103.045(3)
_cell_angle_beta                 105.716(3)
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_cell_length_b                   16.2278(7)
_cell_length_c                   17.3604(7)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      63.91
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_computing_cell_refinement
;
APEX4 (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
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;
APEX4 (Bruker, 2021)
;
_computing_molecular_graphics
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PLATON (Spek, 2020)
;
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SHELXTL (Sheldrick, 2008)
;
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;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
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;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CMOS PHOTON II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        66.381
_diffrn_reflns_theta_max         66.381
_diffrn_reflns_theta_min         2.734
_diffrn_source                   'Incoatec ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    0.649
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_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       Shard
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_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
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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^)+(0.0697P)^2^+2.1766P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                10618
_reflns_number_total             13816
_reflns_threshold_expression     'I > 2\s(I)'
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