Structural characterisation of a red phthalocyanine
Burnham, Paul M.; Cook, Michael J.; Gerrard, Lee A.; Heeney, Martin J.; Hughes, David L.; Chemical Communications  (2003) 2064–; doi:10.1039/b304173p

data_7111289
_publ_section_title
;
 Structural characterisation of a red phthalocyanine
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              2064
_journal_paper_doi               10.1039/b304173p
_journal_year                    2003
_chemical_formula_moiety         'C80 H112 N8 Pb S8'
_chemical_formula_structural     '[Pb octa(hexyl-S)-phthalocyanine]'
_chemical_formula_sum            'C80 H112 N8 Pb S8'
_chemical_formula_weight         1649.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.41(3)
_cell_angle_beta                 91.73(1)
_cell_angle_gamma                90.84(1)
_cell_formula_units_Z            4
_cell_length_a                   11.252(1)
_cell_length_b                   22.306(8)
_cell_length_c                   31.546(6)
_cell_measurement_temperature    140(1)
_cell_volume                     7899(3)
_computing_cell_refinement       'DENZO/CELL (Otwinowski and Minor, 1985)'
_computing_data_collection       'MSC R-Axis-II control software, 1994'
_computing_data_reduction
'DENZO, SCALEPACK (Otwinowski and Minor, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL (Sheldrick, 1997)'
_computing_structure_solution    'XS (Sheldrick, 1997)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.563
_diffrn_measured_fraction_theta_max 0.563
_diffrn_measurement_device       'Rigaku R-Axis-IIc'
_diffrn_measurement_method       'image-plate oscillation photos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_sigmaI/netI    0.1310
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            24489
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.395
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            'shiny, black'
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-prisms
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.747
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1721
_refine_ls_number_reflns         16497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                9571
_reflns_number_total             16497
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b304173psup1.cif
_cod_data_source_block           paulb1a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111289