Sulfonate pseudohalides of boron subphthalocyanine
Paton, Andrew S.; Lough, Alan J.; Bender, Timothy P.; Acta Crystallographica Section C 68 (2012) o459–o464; doi:10.1107/S0108270112040425

data_2018590
_publ_section_title
;
 Sulfonate pseudohalides of boron subphthalocyanine
;
_journal_coeditor_code           BI3045
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o459
_journal_page_last               o464
_journal_paper_doi               10.1107/S0108270112040425
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C30 H16 B N7 O5 S'
_chemical_formula_moiety         'C30 H16 B N7 O5 S'
_chemical_formula_sum            'C30 H16 B N7 O5 S'
_chemical_formula_weight         597.37
_chemical_name_common
'3-nitrobenzenesulfonate boron subphthalocyanine'
_chemical_name_systematic
;
(3-nitrobenzenesulfonato)(subphthalocyaninato)boron
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.466(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8349(7)
_cell_length_b                   13.8988(8)
_cell_length_c                   14.3887(8)
_cell_measurement_reflns_used    5951
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      65.13
_cell_measurement_theta_min      3.46
_cell_volume                     2556.8(3)
_computing_cell_refinement       'APEX2 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker Kappa APEX DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         'Bruker ImuS'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13374
_diffrn_reflns_theta_full        65.61
_diffrn_reflns_theta_max         65.61
_diffrn_reflns_theta_min         3.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  0.8668
_exptl_absorpt_correction_T_min  0.8668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.604
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1371P)^2^+2.6986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2162
_reflns_number_gt                3342
_reflns_number_total             4159
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi3045.cif
_cod_data_source_block           II
_cod_original_cell_volume        2556.8(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018590
_cod_database_fobs_code          2018590