#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:52:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179516 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/13/4341385.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_4341385
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_sum            'C44 H28 Cl Fe N4'
_chemical_formula_weight         704.00
_chemical_name_systematic
; 
 ? 
;
_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                   13.5374(2)
_cell_length_b                   13.5374(2)
_cell_length_c                   9.8247(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1800.49(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0118
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9622
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.9489
_exptl_absorpt_correction_T_min  0.7776
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2120
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0318
_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/[σ²(Fo²)+(0.0441P)²+0.6049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                2015
_reflns_number_total             2120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5015835_si_002.cif
_cod_data_source_block           293KI4
_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      I4
_cod_database_code               4341385
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 0.03823(15) 0.03640(14) Uani 0.3634(11) 4 d SP 1
Cl1 Cl 0.0000 0.0000 0.2612(3) 0.0527(2) Uani 0.3634(11) 4 d SP 1
Fe2 Fe 0.0000 0.0000 -0.04103(5) 0.03640(14) Uani 0.6366(11) 4 d SP 2
Cl2 Cl 0.0000 0.0000 -0.26444(15) 0.0527(2) Uani 0.6366(11) 4 d SP 2
N1 N 0.14390(8) 0.03802(8) 0.0004(2) 0.0428(2) Uani 1 1 d . .
C1 C 0.22407(10) -0.02490(10) 0.0009(3) 0.0451(3) Uani 1 1 d . .
C2 C 0.31380(10) 0.03156(11) 0.0008(3) 0.0544(3) Uani 1 1 d . .
H2 H 0.3777 0.0064 0.0005 0.065 Uiso 1 1 calc R .
C3 C 0.28838(10) 0.12763(11) 0.0011(3) 0.0535(3) Uani 1 1 d . .
H3 H 0.3315 0.1811 0.0017 0.064 Uiso 1 1 calc R .
C4 C 0.18251(10) 0.13240(10) 0.0004(2) 0.0449(3) Uani 1 1 d . .
C5 C 0.12785(10) 0.21980(9) 0.0006(2) 0.0442(3) Uani 1 1 d . .
C6 C 0.18392(10) 0.31511(10) -0.0006(3) 0.0460(3) Uani 1 1 d . .
C7 C 0.2071(2) 0.3614(2) 0.1197(3) 0.0687(7) Uani 1 1 d . .
H7 H 0.1860 0.3347 0.2019 0.082 Uiso 1 1 calc R .
C8 C 0.2622(3) 0.4484(2) 0.1186(3) 0.0781(9) Uani 1 1 d . .
H8 H 0.2790 0.4786 0.2005 0.094 Uiso 1 1 calc R .
C9 C 0.29165(12) 0.48953(12) -0.0006(4) 0.0664(5) Uani 1 1 d . .
H9A H 0.3287 0.5474 -0.0007 0.080 Uiso 1 1 calc R .
C10 C 0.2663(3) 0.4452(2) -0.1201(3) 0.0802(9) Uani 1 1 d . .
H10A H 0.2849 0.4739 -0.2023 0.096 Uiso 1 1 calc R .
C11 C 0.2131(2) 0.3579(2) -0.1201(2) 0.0728(8) Uani 1 1 d . .
H11A H 0.1970 0.3280 -0.2024 0.087 Uiso 1 1 calc R .
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'
Cl Cl 0.1484 0.1585 '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'
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 159.08(15) 2 .
N1 Fe1 N1 88.11(3) 2 4
N1 Fe1 N1 88.11(3) . 4
N1 Fe1 N1 88.11(3) 2 3
N1 Fe1 N1 88.11(3) . 3
N1 Fe1 N1 159.08(15) 4 3
N1 Fe1 Cl1 100.46(8) 2 .
N1 Fe1 Cl1 100.46(8) . .
N1 Fe1 Cl1 100.46(8) 4 .
N1 Fe1 Cl1 100.46(8) 3 .
N1 Fe2 N1 157.17(12) . 2
N1 Fe2 N1 87.75(2) . 3
N1 Fe2 N1 87.75(2) 2 3
N1 Fe2 N1 87.75(2) . 4
N1 Fe2 N1 87.75(2) 2 4
N1 Fe2 N1 157.17(12) 3 4
N1 Fe2 Cl2 101.42(6) . .
N1 Fe2 Cl2 101.42(6) 2 .
N1 Fe2 Cl2 101.42(6) 3 .
N1 Fe2 Cl2 101.42(6) 4 .
C1 N1 C4 105.87(10) . .
C1 N1 Fe1 126.31(9) . .
C4 N1 Fe1 126.34(9) . .
C1 N1 Fe2 126.28(9) . .
C4 N1 Fe2 126.20(9) . .
N1 C1 C5 125.74(12) . 4
N1 C1 C2 109.70(12) . .
C5 C1 C2 124.56(12) 4 .
C3 C2 C1 107.36(12) . .
C3 C2 H2 126.3 . .
C1 C2 H2 126.3 . .
C2 C3 C4 107.40(12) . .
C2 C3 H3 126.3 . .
C4 C3 H3 126.3 . .
N1 C4 C5 125.73(12) . .
N1 C4 C3 109.67(12) . .
C5 C4 C3 124.60(13) . .
C1 C5 C4 124.41(12) 3 .
C1 C5 C6 118.08(12) 3 .
C4 C5 C6 117.51(12) . .
C11 C6 C7 118.61(14) . .
C11 C6 C5 121.2(2) . .
C7 C6 C5 120.2(2) . .
C6 C7 C8 120.1(2) . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C9 C8 C7 120.7(2) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C8 C9 C10 119.31(15) . .
C8 C9 H9A 120.3 . .
C10 C9 H9A 120.3 . .
C9 C10 C11 120.4(2) . .
C9 C10 H10A 119.8 . .
C11 C10 H10A 119.8 . .
C6 C11 C10 120.8(2) . .
C6 C11 H11A 119.6 . .
C10 C11 H11A 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 Fe2 0.7787(13) .
Fe1 N1 2.0489(12) 2
Fe1 N1 2.0489(12) .
Fe1 N1 2.0489(12) 4
Fe1 N1 2.0489(12) 3
Fe1 Cl1 2.191(3) .
Fe2 N1 2.0555(11) .
Fe2 N1 2.0555(11) 2
Fe2 N1 2.0555(11) 3
Fe2 N1 2.0555(11) 4
Fe2 Cl2 2.1949(17) .
N1 C1 1.3797(17) .
N1 C4 1.3805(17) .
C1 C5 1.395(2) 4
C1 C2 1.4351(19) .
C2 C3 1.345(2) .
C2 H2 0.9300 .
C3 C4 1.4347(19) .
C3 H3 0.9300 .
C4 C5 1.3954(19) .
C5 C1 1.395(2) 3
C5 C6 1.4970(18) .
C6 C11 1.367(3) .
C6 C7 1.374(3) .
C7 C8 1.394(4) .
C7 H7 0.9300 .
C8 C9 1.357(4) .
C8 H8 0.9300 .
C9 C10 1.362(4) .
C9 H9A 0.9300 .
C10 C11 1.384(4) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
