#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:29:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179113 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/75/4307523.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4307523
loop_
_publ_author_name
'Chuanjiang Hu'
'Bruce C. Noll'
'Charles E. Schulz'
'W. Robert Scheidt'
_publ_section_title
;
Four-Coordinate Iron(II) Porphyrinates: Electronic Configuration Change
by Intermolecular Interaction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              619
_journal_page_last               621
_journal_paper_doi               10.1021/ic0620182
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '(C48 H36 Fe N4)(C2 H6 S)'
_chemical_formula_sum            'C50 H42 Fe N4 S'
_chemical_formula_weight         786.79
_chemical_melting_point          ?
_chemical_name_common            Fe(TTP)
_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                 95.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.309(3)
_cell_length_b                   8.5795(17)
_cell_length_c                   15.619(3)
_cell_measurement_reflns_used    8810
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.2825
_cell_measurement_theta_min      2.7705
_cell_volume                     1909.2(7)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'BRUKER SAINT/XPREP'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'φ and ω 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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39020
_diffrn_reflns_theta_full        36.40
_diffrn_reflns_theta_max         36.40
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_correction_T_min  0.8571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst. A51, 33-38.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         9228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0431
_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/[σ²(Fo²)+(0.0686P)²+0.7800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                7667
_reflns_number_total             9228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0620182si20061020_035943.cif
_cod_data_source_block           fettp
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4307523
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe(1 Fe 0.0000 0.0000 0.0000 0.01075(5) Uani 1 2 d S . .
N(1) N 0.06324(6) -0.05164(11) 0.11516(5) 0.01236(13) Uani 1 1 d . . .
N(2) N -0.12024(6) 0.02857(11) 0.05208(5) 0.01268(14) Uani 1 1 d . . .
C(A1 C 0.15666(6) -0.08690(12) 0.13553(6) 0.01313(15) Uani 1 1 d . . .
C(A2 C 0.02362(7) -0.05730(12) 0.19278(6) 0.01291(15) Uani 1 1 d . . .
C(A3 C -0.13636(7) 0.01234(12) 0.13769(6) 0.01299(16) Uani 1 1 d . . .
C(A4 C -0.20496(6) 0.07674(12) 0.01126(6) 0.01341(16) Uani 1 1 d . . .
C(B1 C 0.17575(7) -0.11053(13) 0.22653(6) 0.01547(17) Uani 1 1 d . . .
H(B1 H 0.2352 -0.1323 0.2565 0.019 Uiso 1 1 calc R . .
C(B2 C 0.09290(7) -0.09583(13) 0.26168(6) 0.01519(17) Uani 1 1 d . . .
H(B2 H 0.0828 -0.1086 0.3205 0.018 Uiso 1 1 calc R . .
C(B3 C -0.23126(7) 0.05347(14) 0.15034(6) 0.01576(17) Uani 1 1 d . . .
H(B3 H -0.2592 0.0518 0.2032 0.019 Uiso 1 1 calc R . .
C(B4 C -0.27344(7) 0.09512(14) 0.07243(6) 0.01630(17) Uani 1 1 d . . .
H(B4 H -0.3363 0.1299 0.0604 0.020 Uiso 1 1 calc R . .
C(M1 C -0.07047(7) -0.03136(12) 0.20439(6) 0.01277(15) Uani 1 1 d . . .
C(M2 C -0.22387(6) 0.10235(12) -0.07675(6) 0.01336(16) Uani 1 1 d . . .
C11 C -0.10268(7) -0.05196(12) 0.29212(6) 0.01308(15) Uani 1 1 d . . .
C12 C -0.16325(7) -0.17395(13) 0.30806(6) 0.01607(17) Uani 1 1 d . . .
H12 H -0.1830 -0.2447 0.2632 0.019 Uiso 1 1 calc R . .
C13 C -0.19508(8) -0.19307(13) 0.38919(7) 0.01793(18) Uani 1 1 d . . .
H13 H -0.2365 -0.2765 0.3987 0.022 Uiso 1 1 calc R . .
C14 C -0.16706(7) -0.09179(14) 0.45664(6) 0.01712(18) Uani 1 1 d . . .
C15 C -0.10619(7) 0.02980(13) 0.44048(6) 0.01637(17) Uani 1 1 d . . .
H15 H -0.0862 0.1002 0.4854 0.020 Uiso 1 1 calc R . .
C16 C -0.07433(7) 0.04960(13) 0.35964(6) 0.01465(16) Uani 1 1 d . . .
H16 H -0.0329 0.1330 0.3502 0.018 Uiso 1 1 calc R . .
C17 C -0.20140(10) -0.11442(18) 0.54414(7) 0.0272(2) Uani 1 1 d . . .
H17A H -0.1494 -0.1503 0.5846 0.041 Uiso 1 1 calc R . .
H17B H -0.2517 -0.1924 0.5404 0.041 Uiso 1 1 calc R . .
H17C H -0.2255 -0.0153 0.5643 0.041 Uiso 1 1 calc R . .
C21 C -0.32090(7) 0.14765(13) -0.11004(6) 0.01473(16) Uani 1 1 d . . .
C22 C -0.39635(7) 0.04698(15) -0.10174(7) 0.01817(18) Uani 1 1 d . . .
H22 H -0.3859 -0.0505 -0.0737 0.022 Uiso 1 1 calc R . .
C23 C -0.48664(7) 0.08866(16) -0.13434(7) 0.0214(2) Uani 1 1 d . . .
H23 H -0.5373 0.0195 -0.1276 0.026 Uiso 1 1 calc R . .
C24 C -0.50410(7) 0.22962(17) -0.17665(7) 0.0222(2) Uani 1 1 d . . .
C25 C -0.42857(8) 0.33030(15) -0.18440(7) 0.0207(2) Uani 1 1 d . . .
H25 H -0.4390 0.4272 -0.2131 0.025 Uiso 1 1 calc R . .
C26 C -0.33830(7) 0.29062(14) -0.15071(7) 0.01749(18) Uani 1 1 d . . .
H26 H -0.2881 0.3616 -0.1555 0.021 Uiso 1 1 calc R . .
C27 C -0.60192(9) 0.2722(2) -0.21275(9) 0.0334(3) Uani 1 1 d . . .
H27A H -0.6473 0.2315 -0.1751 0.050 Uiso 1 1 calc R . .
H27B H -0.6145 0.2271 -0.2703 0.050 Uiso 1 1 calc R . .
H27C H -0.6076 0.3859 -0.2164 0.050 Uiso 1 1 calc R . .
S1 S 0.49820(13) 0.11680(15) 0.54762(9) 0.0517(4) Uani 0.50 1 d P A -1
C1S C 0.4536(2) -0.0322(4) 0.4728(2) 0.0336(6) Uani 0.50 1 d P A -1
H1S1 H 0.4042 -0.0909 0.4993 0.040 Uiso 0.50 1 calc PR A -1
H1S2 H 0.4236 0.0197 0.4207 0.040 Uiso 0.50 1 calc PR A -1
C2S C 0.5254(6) -0.1480(8) 0.4452(5) 0.0517(4) Uani 0.50 1 d P A -1
H2S1 H 0.5768 -0.0915 0.4216 0.078 Uiso 0.50 1 calc PR A -1
H2S2 H 0.4954 -0.2177 0.4012 0.078 Uiso 0.50 1 calc PR A -1
H2S3 H 0.5505 -0.2095 0.4950 0.078 Uiso 0.50 1 calc PR A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(2) Fe(1 N(2) 180.0 . 3 ?
N(2) Fe(1 N(1) 89.76(4) . . ?
N(2) Fe(1 N(1) 90.24(4) 3 . ?
N(2) Fe(1 N(1) 90.24(4) . 3 ?
N(2) Fe(1 N(1) 89.76(4) 3 3 ?
N(1) Fe(1 N(1) 180.0 . 3 ?
C(A1 N(1) C(A2 104.89(8) . . ?
C(A1 N(1) Fe(1 127.45(7) . . ?
C(A2 N(1) Fe(1 127.64(6) . . ?
C(A4 N(2) C(A3 104.97(8) . . ?
C(A4 N(2) Fe(1 127.25(7) . . ?
C(A3 N(2) Fe(1 127.70(7) . . ?
N(1) C(A1 C(M2 125.55(9) . 3 ?
N(1) C(A1 C(B1 110.52(9) . . ?
C(M2 C(A1 C(B1 123.91(9) 3 . ?
N(1) C(A2 C(M1 125.94(9) . . ?
N(1) C(A2 C(B2 110.76(8) . . ?
C(M1 C(A2 C(B2 123.30(9) . . ?
N(2) C(A3 C(M1 126.05(9) . . ?
N(2) C(A3 C(B3 110.67(9) . . ?
C(M1 C(A3 C(B3 123.23(9) . . ?
N(2) C(A4 C(M2 125.80(9) . . ?
N(2) C(A4 C(B4 110.44(8) . . ?
C(M2 C(A4 C(B4 123.75(9) . . ?
C(B2 C(B1 C(A1 107.09(9) . . ?
C(B2 C(B1 H(B1 126.5 . . ?
C(A1 C(B1 H(B1 126.5 . . ?
C(B1 C(B2 C(A2 106.68(9) . . ?
C(B1 C(B2 H(B2 126.7 . . ?
C(A2 C(B2 H(B2 126.7 . . ?
C(B4 C(B3 C(A3 106.84(9) . . ?
C(B4 C(B3 H(B3 126.6 . . ?
C(A3 C(B3 H(B3 126.6 . . ?
C(B3 C(B4 C(A4 107.05(9) . . ?
C(B3 C(B4 H(B4 126.5 . . ?
C(A4 C(B4 H(B4 126.5 . . ?
C(A3 C(M1 C(A2 122.82(9) . . ?
C(A3 C(M1 C11 118.23(9) . . ?
C(A2 C(M1 C11 118.94(9) . . ?
C(A4 C(M2 C(A1 123.44(9) . 3 ?
C(A4 C(M2 C21 118.38(9) . . ?
C(A1 C(M2 C21 118.18(8) 3 . ?
C12 C11 C16 118.30(9) . . ?
C12 C11 C(M1 120.07(9) . . ?
C16 C11 C(M1 121.63(9) . . ?
C13 C12 C11 120.70(10) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 121.15(10) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 117.96(9) . . ?
C13 C14 C17 120.62(11) . . ?
C15 C14 C17 121.42(10) . . ?
C16 C15 C14 121.14(10) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C11 120.75(10) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C21 C22 118.65(9) . . ?
C26 C21 C(M2 120.71(9) . . ?
C22 C21 C(M2 120.64(10) . . ?
C23 C22 C21 120.42(11) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 121.18(11) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 118.22(10) . . ?
C23 C24 C27 120.63(12) . . ?
C25 C24 C27 121.15(12) . . ?
C26 C25 C24 120.95(11) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C21 120.56(10) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2S C1S S1 116.0(4) . . ?
C2S C1S H1S1 108.3 . . ?
S1 C1S H1S1 108.3 . . ?
C2S C1S H1S2 108.3 . . ?
S1 C1S H1S2 108.3 . . ?
H1S1 C1S H1S2 107.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe(1 N(2) 1.9854(10) . ?
Fe(1 N(2) 1.9854(10) 3 ?
Fe(1 N(1) 1.9870(9) . ?
Fe(1 N(1) 1.9870(9) 3 ?
N(1) C(A1 1.3787(12) . ?
N(1) C(A2 1.3861(13) . ?
N(2) C(A4 1.3796(13) . ?
N(2) C(A3 1.3848(13) . ?
C(A1 C(M2 1.3961(14) 3 ?
C(A1 C(B1 1.4367(14) . ?
C(A2 C(M1 1.3929(14) . ?
C(A2 C(B2 1.4325(14) . ?
C(A3 C(M1 1.3902(14) . ?
C(A3 C(B3 1.4343(14) . ?
C(A4 C(M2 1.3936(13) . ?
C(A4 C(B4 1.4393(14) . ?
C(B1 C(B2 1.3577(15) . ?
C(B1 H(B1 0.9500 . ?
C(B2 H(B2 0.9500 . ?
C(B3 C(B4 1.3552(14) . ?
C(B3 H(B3 0.9500 . ?
C(B4 H(B4 0.9500 . ?
C(M1 C11 1.4962(14) . ?
C(M2 C(A1 1.3961(14) 3 ?
C(M2 C21 1.4884(13) . ?
C11 C12 1.3959(15) . ?
C11 C16 1.3987(14) . ?
C12 C13 1.3953(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.3955(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.3969(16) . ?
C14 C17 1.5071(16) . ?
C15 C16 1.3921(15) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C26 1.3931(16) . ?
C21 C22 1.3980(15) . ?
C22 C23 1.3908(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.3897(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.3975(18) . ?
C24 C27 1.5048(16) . ?
C25 C26 1.3910(15) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
S1 C1S 1.807(4) . ?
C1S C2S 1.520(7) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
