(4-Cyanophenolato)(subphthalocyaninato)boron
Paton, Andrew S.; Lough, Alan J.; Bender, Timothy P.; Acta Crystallographica Section E 67 (2011) o505–o506; doi:10.1107/S1600536811000869

data_2229302
_publ_section_title
;
 (4-Cyanophenolato)(subphthalocyaninato)boron
;
_journal_coeditor_code           ZL2323
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o505
_journal_page_last               o506
_journal_paper_doi               10.1107/S1600536811000869
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C31 H16 B N7 O'
_chemical_formula_moiety         'C31 H16 B N7 O'
_chemical_formula_sum            'C31 H16 B N7 O'
_chemical_formula_weight         513.32
_chemical_name_systematic
;
(4-cyanophenolato)(1,2,3,4,8,9,10,11,15,16,17,18-dodecafluoro-7,12:14,19-
diimino-21,5-nitrilo-5H-
tribenzo[c,h,m][1,6,11]triazacyclopentadecinato)boron
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.4050(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.2310(3)
_cell_length_b                   27.5129(7)
_cell_length_c                   13.4385(2)
_cell_measurement_reflns_used    21404
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     5228.00(19)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and <i>Mercury</i> (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_av_sigmaI/netI    0.045
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21404
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0863P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                4290
_reflns_number_total             5914
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2323.cif
_cod_data_source_block           I
_cod_original_cell_volume        5228.00(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229302
_cod_database_fobs_code          2229302