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_7101301
_publ_section_title
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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            'C242 H190 Al4 Cl4 N20 O16 S8'
_chemical_formula_weight         4140.34
_chemical_name_common            'COMPLEX 6'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_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
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_audit_creation_date             2006-05-25T09:58:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                104.949(1)
_cell_angle_beta                 105.955(1)
_cell_angle_gamma                94.339(1)
_cell_formula_units_Z            1
_cell_length_a                   17.0248(14)
_cell_length_b                   18.7182(16)
_cell_length_c                   19.0603(16)
_cell_measurement_reflns_used    36744
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.94
_cell_measurement_theta_min      3.34
_cell_volume                     5571.7(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'Bruker data reduction software'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'WinGX (Farrugia, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'thin slice \w-scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           Synchrotron
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_diffrn_reflns_av_R_equivalents  0.0281
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36744
_diffrn_reflns_theta_full        21.94
_diffrn_reflns_theta_max         21.94
_diffrn_reflns_theta_min         3.34
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.21
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2158
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_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     1273
_refine_ls_number_reflns         15811
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.994
_refine_ls_R_factor_all          0.1889
_refine_ls_R_factor_gt           0.1644
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4886
_refine_ls_wR_factor_ref         0.5187
_reflns_number_gt                12262
_reflns_number_total             15811
_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 
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_cod_database_code               7101301