New Class of Verdoheme Analogues with Weakly Coordinating Anions: The Structure of (μ-Oxo)bis[(octaethyloxoporphinato)iron(III)] Hexafluorophosphate
Mozhgan Khorasani-Motlagh; Nasser Safari; Meissam Noroozifar; Jilla Saffari; Mahtab Biabani; Júlio S. Rebouças; Brian O. Patrick; Inorganic Chemistry 44 (2005) 7762–7769; doi:10.1021/ic050211a

data_4309810
_publ_section_title
;
New Class of Verdoheme Analogues with Weakly Coordinating Anions: The
Structure of (\m-Oxo)bis[(octaethyloxoporphinato)iron(III)]
Hexafluorophosphate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7762
_journal_page_last               7769
_journal_paper_doi               10.1021/ic050211a
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C70 H86 F12 Fe2 N8 O3 P2'
_chemical_formula_weight         1489.11
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.134(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7114(10)
_cell_length_b                   26.102(4)
_cell_length_c                   15.8323(14)
_cell_measurement_reflns_used    3716
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.07
_cell_measurement_theta_min      2.53
_cell_volume                     3491.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'area detector'
_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  0.0986
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39212
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0653P)^2^+0.6764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                3927
_reflns_number_total             6211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050211asi20050208_103846.cif
_cod_data_source_block           bj398
_cod_original_cell_volume        3491.1(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4309810