1,4-dibutoxy-2,3-di(4-pyridyl)-8,11,15,18,22,25-hexakis(hexyl)- phthalocyaninato zinc, a self-assembled coordination polymer in the solid state.
al-Raqa, Shaya Y; Cook, Michael J; Hughes, David L; Chemical communications (Cambridge, England)  (2003) 62–63; doi:10.1039/b207873m

data_7103619
_publ_section_title
;
 1,4-dibutoxy-2,3-di(4-pyridyl)-8,11,15,18,22,25-hexakis(hexyl)-
 phthalocyaninato zinc, a self-assembled coordination polymer in the
 solid state.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              62
_journal_page_last               63
_journal_paper_doi               10.1039/b207873m
_journal_year                    2003
_chemical_formula_moiety         'C86 H110 N10 O2 Zn'
_chemical_formula_structural     'Zn phthalocyanine coordination polymer'
_chemical_formula_sum            'C86 H110 N10 O2 Zn'
_chemical_formula_weight         1381.21
_chemical_name_common            'Zn phthalocyanine coordination polymer'
_chemical_name_systematic
; 
1,4-Dibutoxy-2,3-di(pyridyl)-8,11,15,18,22,25-hexakis(hexyl)-
phthalocyaninato zinc
;
_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                98.52(2)
_cell_angle_beta                 90.19(1)
_cell_angle_gamma                92.27(2)
_cell_formula_units_Z            8
_cell_length_a                   19.979(4)
_cell_length_b                   27.995(9)
_cell_length_c                   28.253(8)
_cell_measurement_temperature    293(2)
_cell_volume                     15615(7)
_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    'XS (Sheldrick, 1997)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_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  0.1194
_diffrn_reflns_av_sigmaI/netI    0.1905
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45798
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            'shiny, dark green'
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             5936
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.619
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3430
_refine_ls_number_reflns         26641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.619
_refine_ls_R_factor_all          0.2160
_refine_ls_R_factor_gt           0.1461
_refine_ls_shift/su_max          0.104
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.10P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3307
_refine_ls_wR_factor_ref         0.3456
_reflns_number_gt                14910
_reflns_number_total             26641
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b207873m.txt
_cod_data_source_block           shaya3x
_cod_database_code               7103619