X-Ray crystallographic studies of three substituted indium(iii) phthalocyanines: effect of ring substitution and the axial ligand on molecular geometry and packing
Aurélien Auger; Paul M. Burnham; Isabelle Chambrier; Michael J. Cook; David L. Hughes; Journal of Materials Chemistry 15 (2005) 168–; doi:10.1039/b413189b

data_7203678
_publ_section_title
;
 X-Ray crystallographic studies of three substituted indium(iii)
 phthalocyanines: effect of ring substitution and the axial ligand on
 molecular geometry and packing
;
_journal_issue                   1
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              168
_journal_paper_doi               10.1039/b413189b
_journal_volume                  15
_journal_year                    2005
_chemical_formula_moiety         'C80 H112 Cl In N8'
_chemical_formula_structural     '[InCl(octa-hexyl-phthal)]'
_chemical_formula_sum            'C80 H112 Cl In N8'
_chemical_formula_weight         1336.05
_chemical_name_common            'Compound 1'
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 108.896(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.331(2)
_cell_length_b                   12.1280(10)
_cell_length_c                   41.706(3)
_cell_measurement_temperature    140(1)
_cell_volume                     14036.4(18)
_computing_cell_refinement       'SMART (Sparks, 1993)'
_computing_data_collection       'SMART (Sparks, 1993)'
_computing_data_reduction        'SAINT (Sparks, 1995)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker Smart APEX CCD'
_diffrn_measurement_method       'CCD detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            76057
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, (Sheldrick et al, 1977)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       'very fine, long needles'
_exptl_crystal_F_000             5712
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         12398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+58.3135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1432
_reflns_number_observed          11232
_reflns_number_total             12398
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            b413189b.txt
_cod_data_source_block           paulb
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7203678