Tetrakis(thiadiazole)porphyrazines. 4. Direct Template Synthesis, Structure, General Physicochemical Behavior, and Redox Properties of AlIII, GaIII, and InIII Complexes
Maria Pia Donzello; Rita Agostinetto; Svetlana S. Ivanova; Masato Fujimori; Yosuke Suzuki; Hirofumi Yoshikawa; Jing Shen; Kunio Awaga; Claudio Ercolani; Karl M. Kadish; Pavel A. Stuzhin; Inorganic Chemistry 44 (2005) 8539–8551; doi:10.1021/ic050866b

data_4309964
_publ_section_title
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Tetrakis(thiadiazole)porphyrazines. 4. Direct Template Synthesis,
Structure, General Physicochemical Behavior, and Redox Properties of AlIII,
GaIII, and InIII Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8539
_journal_page_last               8551
_journal_paper_doi               10.1021/ic050866b
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C16 Al Cl N16 S4'
_chemical_formula_weight         606.99
_chemical_name_common            Porphyrazinealuminiumchloride
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.72(3)
_cell_angle_beta                 79.76(3)
_cell_angle_gamma                90.06(3)
_cell_formula_units_Z            4
_cell_length_a                   12.470(14)
_cell_length_b                   12.464(13)
_cell_length_c                   13.947(12)
_cell_measurement_reflns_used    5463
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0448
_cell_volume                     2009(4)
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9810
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9621
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.405
_refine_diff_density_min         -1.988
_refine_diff_density_rms         0.339
_refine_ls_extinction_coef       0.027(9)
_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_ref   2.065
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         5126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.065
_refine_ls_R_factor_all          0.1719
_refine_ls_R_factor_gt           0.1626
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_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_gt          0.4681
_refine_ls_wR_factor_ref         0.4738
_reflns_number_gt                4209
_reflns_number_total             5126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050866bsi20050817_100106.cif
_cod_data_source_block           TTDPzAlCl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_original_cell_volume        2009(3)
_cod_original_formula_sum        'C16 Al Cl N16 S4 '
_cod_database_code               4309964