Aluminium(III) porphyrins as supramolecular building blocks
J.K.M.Sanders; G.J.E.Davidson; L.H.Tong; Chemical Communications  (2006) –; doi:10.1039/b605435h

data_7101302
_publ_section_title
;
Aluminium(III) porphyrins as supramolecular building blocks
;
_journal_issue                   29
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b605435h
_journal_year                    2006
_chemical_formula_sum            'C60.5 H46.5 Al Cl1.5 N5 O2'
_chemical_formula_weight         955.68
_chemical_name_common            'COMPLEX 3*4-tert-butylpyridine'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2006-05-24T11:21:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.962(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8780(1)
_cell_length_b                   10.4528(1)
_cell_length_c                   42.0274(4)
_cell_measurement_reflns_used    24912
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      3.66
_cell_volume                     5198.5(1)
_computing_cell_refinement       DENZO
_computing_data_collection       'Nonius Kappa control software'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'WinGX (Farrugia, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            24912
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.458
_refine_diff_density_min         -0.497
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         7369
_refine_ls_number_restraints     24
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_refine_ls_R_factor_gt           0.1136
_refine_ls_shift/su_max          0.086
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3935
_reflns_number_gt                6355
_reflns_number_total             7369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605435h.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C60.50 H46.50 Al Cl1.50 N5 O2'
_cod_database_code               7101302