Microwave Assisted Stereoselective Synthesis of Cis-Substituted TinIV Phthalocyanine Dicarboxylates. Application as Corrosion Inhibitors
Hiram I. Beltrán; Raquel Esquivel; Arturo Sosa-Sánchez; Jose L. Sosa-Sánchez; Herbert Höpfl; Victor Barba; Norberto Farfán; Mónica Galicia García; Octavio Olivares-Xometl; Luis S. Zamudio-Rivera; Inorganic Chemistry 43 (2004) 3555–3557; doi:10.1021/ic049634n

data_4311103
_publ_contact_author_address
;
Programa de Ingenier\'ia Molecular, Instituto Mexicano del Petr\'oleo,
Eje Central L\'azaro C\'ardenas 152, Col. San Bartolo Atepehuacan,
C. P. 07730, M\'exico, D. F.
;
_publ_contact_author_fax         (52)91756239
_publ_contact_author_name        'Hiram Isaac Beltr\'an Conde'
_publ_contact_author_phone       (52)91757399
_publ_section_title
;
 Microwave Assisted Stereoselective Synthesis of Cis-Substituted TinIV
 Phthalocyanine Dicarboxylates. Application as Corrosion Inhibitors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3555
_journal_page_last               3557
_journal_paper_doi               10.1021/ic049634n
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_sum            'C52 H54 Cl0 N8 O4 Sn'
_chemical_formula_weight         973.72
_chemical_name_common            'Compound 3a'
_chemical_name_systematic
;
Phthalocyaninato tinIV bis(decanoate)2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-07-21T16:37:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                65.3990(10)
_cell_angle_beta                 71.3560(10)
_cell_angle_gamma                78.9300(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1764(9)
_cell_length_b                   13.4184(9)
_cell_length_c                   14.9293(10)
_cell_measurement_temperature    100(2)
_cell_volume                     2268.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16694
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.62
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         7978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0322P)^2^+1.0131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                7177
_reflns_number_total             7978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049634nsi20040412_065107.cif
_cod_data_source_block           zarviem
_cod_original_sg_symbol_H-M      'P 1'
_cod_database_code               4311103