Effects of Solvation on the Spin State of Iron(III) in 2,8,12,18-Tetrabutyl-3,7,13,17-tetramethyl-5,10-diazaporphyrinatoiron(III) Chloride
Pavel A. Stuzhin; Sergei E. Nefedov; Roman S. Kumeev; Anwar Ul-Haq; Vadim V. Minin; Svetlana S. Ivanova; Inorganic Chemistry 49 (2010) 4802–4813; doi:10.1021/ic9012075

data_4315687
_publ_section_title
;
 Effects of Solvation on the Spin State of Iron(III) in
 2,8,12,18-Tetrabutyl-3,7,13,17-tetramethyl-5,10-diazaporphyrinatoiron(III)
 Chloride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4802
_journal_page_last               4813
_journal_paper_doi               10.1021/ic9012075
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C77 H101 Cl5 Fe2 N12'
_chemical_formula_weight         1483.65
_chemical_name_systematic
; 
 ? 
;
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.801(5)
_cell_angle_beta                 94.753(5)
_cell_angle_gamma                110.297(4)
_cell_formula_units_Z            2
_cell_length_a                   12.398(3)
_cell_length_b                   13.190(3)
_cell_length_c                   24.410(8)
_cell_measurement_reflns_used    1488
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.46
_cell_measurement_theta_min      2.46
_cell_volume                     3694.9(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_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      120(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.1053
_diffrn_reflns_av_sigmaI/netI    0.2547
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19490
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.9754
_exptl_absorpt_correction_T_min  0.9287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         12728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.2196
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1960
_reflns_number_gt                5076
_reflns_number_total             12728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9012075_si_002.cif
_cod_data_source_block           feclmbdap
_cod_original_cell_volume        3694.8(17)
_cod_database_code               4315687