Aluminum Tetraphenylporphyrin and Aluminum Phthalocyanine Neutral Radicals
Cissell, Julie A.; Vaid, Thomas P.; Rheingold, Arnold L.; Inorganic Chemistry 45 (2006) 2367–2369; doi:10.1021/ic051794r

data_4331895
_publ_section_title
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 Aluminum Tetraphenylporphyrin and Aluminum Phthalocyanine Neutral
 Radicals
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_journal_issue                   6
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2367
_journal_page_last               2369
_journal_paper_doi               10.1021/ic051794r
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C46 H32 Al N8 O2'
_chemical_formula_weight         755.78
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0554(19)
_cell_length_b                   19.335(2)
_cell_length_c                   11.6391(14)
_cell_measurement_reflns_used    6367
_cell_measurement_temperature    218(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.40
_cell_volume                     3613.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      218(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26617
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9782
_exptl_absorpt_correction_T_min  0.9571
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1564
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_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.359
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4462
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_refine_ls_restrained_S_all      1.066
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_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+1.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                3561
_reflns_number_total             4462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051794rsup1.cif
_cod_data_source_block           vaid3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3613.2(8)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4331895