Heterometallic CeIII???FeIII???salicylate networks: models for corrosion mitigation of steel surfaces by the ???Green??? inhibitor, Ce(salicylate)3
Deacon, Glen B.; Forsyth, Craig M.; Behrsing, Thomas; Konstas, Kristina; Forsyth, Maria; Chemical Communications  (2002) 2820–; doi:10.1039/b207722a

data_7114435
_publ_section_title
;
 Heterometallic CeIII???FeIII???salicylate networks: models for corrosion
 mitigation of steel surfaces by the ???Green??? inhibitor,
 Ce(salicylate)3
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2820
_journal_paper_doi               10.1039/b207722a
_journal_year                    2002
_chemical_formula_sum            'C50 H44 Ce Fe2 N5 O19'
_chemical_formula_weight         1270.72
_chemical_name_systematic
; 
bis((2,2'-dipyridyl)(mu-2-(2-oxobenzoato-O,O',O")iron(iii))
(nitrato-O,O')triaquacerium(iii) ethanol solvate
;
_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'
_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                 100.614(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5989(4)
_cell_length_b                   19.9199(7)
_cell_length_c                   20.6430(8)
_cell_measurement_temperature    123(2)
_cell_volume                     5092.1(3)
_computing_cell_refinement       'DENZO-SMN (Otwinoski and Minor, 1993)'
_computing_data_collection       'COLLECT (Nonius BV, 1994)'
_computing_data_reduction        'DENZO-SMN (Otwinoski and Minor, 1993)'
_computing_molecular_graphics    'POVRAY 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD'
_diffrn_measurement_method       '1 deg scan in phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_sigmaI/netI    0.2725
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29305
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    1.524
_exptl_absorpt_process_details   none
_exptl_crystal_colour            red-purple
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             2564
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.568
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         12479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.2037
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.196
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0432P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                5319
_reflns_number_total             12481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207722a.txt
_cod_data_source_block           1
_cod_original_cell_volume        5092.1(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7114435