Conformationally stressed phthalocyanines: the non-planarity of the 1,4,8,11,15,18,22,25-octaisopentyl derivative
Chambrier, Isabelle; Cook, Michael J.; Wood, Paul T.; Chemical Communications  (2000) 2133–; doi:10.1039/b006935n

data_7111109
_publ_contact_author
;Prof MJ Cook
 School of Chemical Sciences
 University of East Anglia
 Norwich
 NR4 7TJ
 UK
;
_publ_section_title
;
 Conformationally stressed phthalocyanines: the non-planarity of the
 1,4,8,11,15,18,22,25-octaisopentyl derivative
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2133
_journal_paper_doi               10.1039/b006935n
_journal_year                    2000
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_cell_angle_beta                 110.12(2)
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_cell_formula_units_Z            4
_cell_length_a                   20.433(5)
_cell_length_b                   33.873(4)
_cell_length_c                   10.025(4)
_cell_measurement_temperature    293(2)
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_computing_data_reduction        'Denzo (Otwinowski and Minor, 1985-97)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0584
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_diffrn_reflns_limit_h_max       24
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_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
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_exptl_crystal_size_min          0.2
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_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0119(36)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.939
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_refine_ls_hydrogen_treatment    'riding model'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2522P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_obs         0.2959
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b006935nsup1.cif
_cod_data_source_block           disb
_cod_original_cell_volume        6515.1(31)
_cod_original_sg_symbol_H-M      monoclinic
_cod_database_code               7111109