#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:52:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179516 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/13/4341387.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_4341387
loop_
_publ_author_name
'Hunter, Seth C.'
'Smith, Brenda A.'
'Hoffmann, Christina M.'
'Wang, Xiaoping'
'Chen, Yu-Sheng'
'McIntyre, Garry J.'
'Xue, Zi-Ling'
_publ_section_title
;
 Intermolecular interactions in solid-state metalloporphyrins and their
 impacts on crystal and molecular structures.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11552
_journal_page_last               11562
_journal_paper_doi               10.1021/ic5015835
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C44 H28 Fe N4 Cl'
_chemical_formula_sum            'C44 H28 Cl Fe N4'
_chemical_formula_weight         704.00
_chemical_name_common            Fe(TPP)Cl
_chemical_name_systematic
; 
Chloro(meso-tetraphenylporphyrinato)iron(Ill)
;
_space_group_IT_number           79
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4830(5)
_cell_length_b                   13.4830(5)
_cell_length_c                   9.6849(6)
_cell_measurement_reflns_used    9659
_cell_measurement_temperature    20(2)
_cell_measurement_theta_max      32.14
_cell_measurement_theta_min      2.75
_cell_volume                     1760.63(14)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      20(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36372
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         31.11
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Quadratic pyramidal'
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.004
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.504(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         11751
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0352
_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)+(0.0570P)²+0.1874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                10231
_reflns_number_total             11751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5015835_si_002.cif
_cod_data_source_block           20KI4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4341385--4341388.cif.
;
_cod_original_sg_symbol_H-M      'I 4 '
_cod_database_code               4341387
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+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_group
Fe1 Fe 0.0000 0.0000 0.042209(18) 0.00864(2) Uani 0.5916(5) 4 d SP 1
Cl1 Cl 0.0000 0.0000 0.26940(4) 0.01064(3) Uani 0.5916(5) 4 d SP 1
Fe2 Fe 0.0000 0.0000 -0.03927(3) 0.00864(2) Uani 0.4084(5) 4 d SP 2
Cl2 Cl 0.0000 0.0000 -0.26629(6) 0.01064(3) Uani 0.4084(5) 4 d SP 2
N1 N 0.14549(2) 0.03657(2) 0.00000(7) 0.01181(4) Uani 1 1 d . .
C4 C 0.18548(2) 0.13105(2) -0.00004(8) 0.01192(4) Uani 1 1 d . .
C3 C 0.29237(3) 0.12564(3) -0.00086(9) 0.01393(5) Uani 1 1 d . .
H3 H 0.3371 0.1801 -0.0015 0.017 Uiso 1 1 calc R .
C2 C 0.31704(2) 0.02747(3) -0.00054(9) 0.01431(5) Uani 1 1 d . .
H2 H 0.3822 0.0006 -0.0005 0.017 Uiso 1 1 calc R .
C1 C 0.22534(2) -0.02776(2) -0.00033(8) 0.01219(4) Uani 1 1 d . .
C5 C 0.13144(2) 0.21983(2) -0.00009(7) 0.01166(4) Uani 1 1 d D .
C6 C 0.18819(2) 0.31525(2) 0.00048(7) 0.01136(4) Uani 0.351(3) 1 d PD 1
C7 C 0.2059(4) 0.3676(2) 0.1253(4) 0.0172(2) Uani 0.351(3) 1 d PD 1
H7 H 0.1810 0.3421 0.2099 0.021 Uiso 0.351(3) 1 calc PR 1
C8 C 0.2595(4) 0.4563(2) 0.1251(5) 0.0183(2) Uani 0.351(3) 1 d PD 1
H8 H 0.2671 0.4920 0.2089 0.022 Uiso 0.351(3) 1 calc PR 1
C9 C 0.3015(5) 0.4930(8) 0.0063(11) 0.0133(2) Uani 0.351(3) 1 d PD 1
H9 H 0.3438 0.5493 0.0087 0.016 Uiso 0.351(3) 1 calc PR 1
C10 C 0.28005(18) 0.4451(2) -0.1184(2) 0.01450(13) Uani 0.351(3) 1 d PD 1
H10 H 0.3020 0.4732 -0.2030 0.017 Uiso 0.351(3) 1 calc PR 1
C11 C 0.22659(17) 0.35605(19) -0.1195(2) 0.01319(13) Uani 0.351(3) 1 d PD 1
H11 H 0.2164 0.3227 -0.2048 0.016 Uiso 0.351(3) 1 calc PR 1
C6B C 0.18819(2) 0.31525(2) 0.00048(7) 0.01136(4) Uani 0.649(3) 1 d PD 2
C7B C 0.22270(15) 0.35448(13) 0.1239(2) 0.0172(2) Uani 0.649(3) 1 d P 2
H7B H 0.2101 0.3209 0.2083 0.021 Uiso 0.649(3) 1 calc PR 2
C8B C 0.27604(15) 0.44340(13) 0.1240(2) 0.0183(2) Uani 0.649(3) 1 d P 2
H8B H 0.3007 0.4701 0.2081 0.022 Uiso 0.649(3) 1 calc PR 2
C9B C 0.2928(3) 0.4931(4) -0.0021(5) 0.0133(2) Uani 0.649(3) 1 d P 2
H9B H 0.3282 0.5540 -0.0028 0.016 Uiso 0.649(3) 1 calc PR 2
C10B C 0.25793(10) 0.45357(9) -0.12524(12) 0.01450(13) Uani 0.649(3) 1 d P 2
H10B H 0.2709 0.4867 -0.2099 0.017 Uiso 0.649(3) 1 calc PR 2
C11B C 0.20406(10) 0.36550(9) -0.12504(11) 0.01319(13) Uani 0.649(3) 1 d P 2
H11B H 0.1782 0.3395 -0.2088 0.016 Uiso 0.649(3) 1 calc PR 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2886 0.5448 '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
N1 Fe1 N1 87.751(7) 2 4
N1 Fe1 N1 157.15(4) 2 .
N1 Fe1 N1 87.751(7) 4 .
N1 Fe1 N1 87.751(7) 2 3
N1 Fe1 N1 157.15(4) 4 3
N1 Fe1 N1 87.751(7) . 3
Fe2 Fe1 Cl1 180.0 . .
N1 Fe1 Cl1 101.426(19) 2 .
N1 Fe1 Cl1 101.426(19) 4 .
N1 Fe1 Cl1 101.426(19) . .
N1 Fe1 Cl1 101.426(19) 3 .
N1 Fe2 N1 158.70(4) . 2
Fe1 Fe2 N1 79.35(2) . 3
N1 Fe2 N1 88.043(7) . 3
N1 Fe2 N1 88.043(7) 2 3
N1 Fe2 N1 88.043(7) . 4
N1 Fe2 N1 88.043(7) 2 4
N1 Fe2 N1 158.70(4) 3 4
Fe1 Fe2 Cl2 180.0 . .
N1 Fe2 Cl2 100.65(2) . .
N1 Fe2 Cl2 100.65(2) 2 .
N1 Fe2 Cl2 100.65(2) 3 .
N1 Fe2 Cl2 100.65(2) 4 .
C1 N1 C4 105.91(3) . .
C1 N1 Fe2 126.26(2) . .
C4 N1 Fe2 126.31(2) . .
C1 N1 Fe1 126.22(2) . .
C4 N1 Fe1 126.20(2) . .
N1 C4 C5 125.73(3) . .
N1 C4 C3 110.04(3) . .
C5 C4 C3 124.23(3) . .
C2 C3 C4 107.01(3) . .
C2 C3 H3 126.5 . .
C4 C3 H3 126.5 . .
C3 C2 C1 106.95(3) . .
C3 C2 H2 126.5 . .
C1 C2 H2 126.5 . .
N1 C1 C5 125.81(3) . 4
N1 C1 C2 110.08(3) . .
C5 C1 C2 124.10(3) 4 .
C1 C5 C4 124.37(3) 3 .
C1 C5 C6 117.70(3) 3 .
C4 C5 C6 117.93(3) . .
C11 C6 C7 117.0(2) . .
C11 C6 C5 121.93(10) . .
C7 C6 C5 121.10(19) . .
C8 C7 C6 120.8(4) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C9 C8 C7 121.5(5) . .
C9 C8 H8 119.2 . .
C7 C8 H8 119.2 . .
C8 C9 C10 118.1(7) . .
C8 C9 H9 121.0 . .
C10 C9 H9 121.0 . .
C9 C10 C11 120.6(4) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C6 C11 C10 121.72(18) . .
C6 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C8B C7B H7B 120.0 . .
C7B C8B C9B 119.2(2) . .
C7B C8B H8B 120.4 . .
C9B C8B H8B 120.4 . .
C10B C9B C8B 120.5(3) . .
C10B C9B H9B 119.8 . .
C8B C9B H9B 119.8 . .
C9B C10B C11B 120.2(2) . .
C9B C10B H10B 119.9 . .
C11B C10B H10B 119.9 . .
C10B C11B H11B 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 Fe2 0.7891(3) .
Fe1 N1 2.0635(3) 2
Fe1 N1 2.0635(3) 4
Fe1 N1 2.0635(3) .
Fe1 N1 2.0635(3) 3
Fe1 Cl1 2.2004(5) .
Fe2 N1 2.0581(3) .
Fe2 N1 2.0581(3) 2
Fe2 N1 2.0581(3) 3
Fe2 N1 2.0581(3) 4
Fe2 Cl2 2.1987(8) .
N1 C1 1.3826(4) .
N1 C4 1.3833(4) .
C4 C5 1.4014(5) .
C4 C3 1.4430(5) .
C3 C2 1.3648(5) .
C3 H3 0.9500 .
C2 C1 1.4434(5) .
C2 H2 0.9500 .
C1 C5 1.3998(5) 4
C5 C1 1.3998(5) 3
C5 C6 1.4968(4) .
C6 C11 1.386(2) .
C6 C7 1.420(4) .
C7 C8 1.397(6) .
C7 H7 0.9500 .
C8 C9 1.375(12) .
C8 H8 0.9500 .
C9 C10 1.399(10) .
C9 H9 0.9500 .
C10 C11 1.400(3) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C7B C8B 1.398(3) .
C7B H7B 0.9500 .
C8B C9B 1.412(6) .
C8B H8B 0.9500 .
C9B C10B 1.388(5) .
C9B H9B 0.9500 .
C10B C11B 1.3919(15) .
C10B H10B 0.9500 .
C11B H11B 0.9500 .
