Effect of the Ruffled Porphyrin Ring on Electronic Structures: Structure and Characterization of [Fe(TalkylP)(OClO3)] and [Fe(TPrP)(THF)2]ClO4 (alkyl = Ethyl, Et and n-Propyl, Pr)
Ming Li; Allen G. Oliver; Teresa J. Neal; Charles E. Schulz; W. Robert Scheidt; Journal of Porphyrins and Phthalocyanines 17 (2013) 118–124; doi:10.1142/S1088424612501362

data_1548714
_publ_section_title
;
 Effect of the Ruffled Porphyrin Ring on Electronic Structures: Structure
 and Characterization of [Fe(TalkylP)(OClO3)] and [Fe(TPrP)(THF)2]ClO4
 (alkyl = Ethyl, Et and n-Propyl, Pr)
;
_journal_name_full               'Journal of Porphyrins and Phthalocyanines'
_journal_page_first              118
_journal_page_last               124
_journal_paper_doi               10.1142/S1088424612501362
_journal_volume                  17
_journal_year                    2013
_chemical_formula_moiety         'C32 H36 Cl Fe N4 O4'
_chemical_formula_sum            'C32 H36 Cl Fe N4 O4'
_chemical_formula_weight         631.95
_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
_cell_angle_alpha                88.145(11)
_cell_angle_beta                 80.165(11)
_cell_angle_gamma                72.371(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8344(10)
_cell_length_b                   11.889(2)
_cell_length_c                   12.0571(9)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      2.5
_cell_volume                     1458.1(3)
_computing_cell_refinement       'MADNES (Messerschmidt & Pflugrath, 1987)'
_computing_data_collection       'MADNES (Messerschmidt & Pflugrath, 1987)'
_computing_data_reduction        'MADNES (Messerschmidt & Pflugrath, 1987)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 9.23
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'Enraf-nonius fast area-detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14055
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.82
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.9557
_exptl_absorpt_correction_T_min  0.7799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   REFDELF
_exptl_crystal_colour            Red-purple
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangle-plate
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.710
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+3.0429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                6183
_reflns_number_total             7383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            NIHMS432021-supplement-cif2.cif
_cod_data_source_block           fetprclo4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        1458.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1548714