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_7203680
_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         'C76 H103 Br Cl In N8 O2'
_chemical_formula_structural     '[InCl(hexa-hexyl-dibutoxy,Br-phthalocyanine)]'
_chemical_formula_sum            'C76 H103 Br Cl In N8 O2'
_chemical_formula_weight         1390.84
_chemical_name_common            'Compound 3'
_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                108.54(3)
_cell_angle_beta                 103.32(3)
_cell_angle_gamma                92.96(3)
_cell_formula_units_Z            2
_cell_length_a                   12.694(3)
_cell_length_b                   17.033(3)
_cell_length_c                   17.996(4)
_cell_measurement_temperature    140(1)
_cell_volume                     3556.8(16)
_computing_cell_refinement       'DENZO/CELL (Otwinowski and Minor, 1985)'
_computing_data_collection       'MSC R-Axis-II control software'
_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    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_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  0.0935
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19249
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.24
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            'fine, green'
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          1.4
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_exptl_crystal_size_min          0.03
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_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0682
_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^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                6567
_reflns_number_total             11790
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b413189b.txt
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203680