#------------------------------------------------------------------------------
#$Date: 2017-08-24 06:32:34 +0300 (Thu, 24 Aug 2017) $
#$Revision: 199920 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/40/7044033.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_7044033
loop_
_publ_author_name
'Matsuda, Masaki'
'Iwamura, Sayaka'
'Hamada, Yumi'
'Ohishi, Hiroko'
'Nishi, Miki'
'Nogami, Yoshio'
'Ikeda, Mitsuo'
'Kanda, Akinori'
'Funasako, Yusuke'
'Mochida, Tomoyuki'
'Nakao, Akiko'
'Hanasaki, Noriaki'
_publ_section_title
;
 A new strategy for inducing dipole moments in charge-transfer complexes:
 introduction of asymmetry into axially ligated iron phthalocyanines
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02605F
_journal_year                    2017
_chemical_formula_sum            'C88 H52 Br2 Cl2 Fe2 N16 P'
_chemical_formula_weight         1706.84
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n'
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2017-06-27 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.551(13)
_cell_length_b                   21.551
_cell_length_c                   7.586(5)
_cell_measurement_reflns_used    5182
_cell_measurement_temperature    273.(2)
_cell_measurement_theta_max      26.6662
_cell_measurement_theta_min      2.6746
_cell_volume                     3523(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 786)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      273.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi an_diffrn_radiation_type'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17162
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.709
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1726
_exptl_crystal_size_max          0.695
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.766
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0611P)²+2.0223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                2762
_reflns_number_total             3336
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02605f1.cif
_cod_data_source_block           TPPFePcClBr2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        3523.(5)
_cod_database_code               7044033
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
Br Br1 0.9057(2) 0.55720(18) -0.0918(6) 0.0293(5) Uani d . P . 0.5
Fe Fe1 1.0 0.5 0 0.02685(15) Uani d . P S 1
Cl Cl1 0.9126(5) 0.5472(5) -0.1012(17) 0.0296(11) Uani d . P . 0.5
P P1 0.75 0.75 0.75 0.0325(3) Uani d T P S 1
N N1 0.98777(9) 0.43229(9) -0.1656(3) 0.0289(4) Uani d . . . 1
N N2 0.92323(9) 0.36366(9) 0.0086(3) 0.0315(5) Uani d . . . 1
N N3 0.94834(9) 0.45715(9) 0.1707(3) 0.0287(4) Uani d . . . 1
N N4 0.94416(9) 0.53463(9) 0.4022(3) 0.0305(5) Uani d . . . 1
C C1 0.95615(11) 0.37847(11) -0.1326(3) 0.0287(5) Uani d . . . 1
C C2 0.91946(11) 0.40153(11) 0.1459(3) 0.0279(5) Uani d . . . 1
C C3 0.87996(11) 0.38773(11) 0.2977(3) 0.0283(5) Uani d . . . 1
C C4 0.84230(11) 0.33770(11) 0.3392(4) 0.0336(6) Uani d . . . 1
H H4 0.8383 0.3041 0.2631 0.04 Uiso calc U . R 1
C C5 0.81085(12) 0.33956(13) 0.4981(4) 0.0393(6) Uani d . . . 1
H H5 0.7856 0.3064 0.5301 0.047 Uiso calc U . R 1
C C6 0.81632(13) 0.39020(13) 0.6112(4) 0.0410(7) Uani d . . . 1
H H6 0.7945 0.3902 0.717 0.049 Uiso calc U . R 1
C C7 0.85334(12) 0.44051(12) 0.5698(4) 0.0346(6) Uani d . . . 1
H H7 0.8565 0.4745 0.6447 0.041 Uiso calc U . R 1
C C8 0.88545(11) 0.43808(11) 0.4120(3) 0.0283(5) Uani d . . . 1
C C9 0.92895(11) 0.48094(11) 0.3289(3) 0.0279(5) Uani d . . . 1
C C10 0.98253(11) 0.57387(11) 0.3243(3) 0.0275(5) Uani d . . . 1
C C11 0.99638(11) 0.63491(11) 0.3993(3) 0.0289(5) Uani d . . . 1
C C12 0.97725(12) 0.66391(12) 0.5527(4) 0.0345(6) Uani d . . . 1
H H12 0.952 0.6438 0.634 0.041 Uiso calc U . R 1
C C13 0.99731(13) 0.72421(13) 0.5798(4) 0.0394(6) Uani d . . . 1
H H13 0.9852 0.745 0.6816 0.047 Uiso calc U . R 1
C C14 1.03502(13) 0.75436(12) 0.4589(4) 0.0378(6) Uani d . . . 1
H H14 1.0472 0.7951 0.4805 0.045 Uiso calc U . R 1
C C15 1.05488(12) 0.72490(11) 0.3065(3) 0.0342(6) Uani d . . . 1
H H15 1.0808 0.7447 0.2263 0.041 Uiso calc U . R 1
C C16 1.03458(11) 0.66484(11) 0.2786(3) 0.0294(5) Uani d . . . 1
C C17 0.76474(12) 0.68550(12) 0.6068(4) 0.0362(6) Uani d . . . 1
C C18 0.81241(14) 0.69113(14) 0.4833(4) 0.0481(7) Uani d . . . 1
H H18 0.8369 0.7266 0.4818 0.058 Uiso calc U . R 1
C C19 0.82340(16) 0.64418(16) 0.3633(4) 0.0575(9) Uani d . . . 1
H H19 0.8552 0.648 0.2811 0.069 Uiso calc U . R 1
C C20 0.78694(18) 0.59173(16) 0.3662(5) 0.0622(9) Uani d . . . 1
H H20 0.7946 0.5599 0.2865 0.075 Uiso calc U . R 1
C C21 0.73941(19) 0.58593(15) 0.4856(5) 0.0656(10) Uani d . . . 1
H H21 0.7151 0.5503 0.4863 0.079 Uiso calc U . R 1
C C22 0.72750(16) 0.63340(14) 0.6058(4) 0.0503(8) Uani d . . . 1
H H22 0.6947 0.63 0.6849 0.06 Uiso calc U . R 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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N3 Fe1 N3 . 5_765 180.0
N3 Fe1 N1 . . 89.78(9)
N3 Fe1 N1 5_765 . 90.22(9)
N3 Fe1 N1 . 5_765 90.22(9)
N3 Fe1 N1 5_765 5_765 89.78(9)
N1 Fe1 N1 . 5_765 180.0
N3 Fe1 Cl1 . . 87.9(3)
N3 Fe1 Cl1 5_765 . 92.1(3)
N1 Fe1 Cl1 . . 90.3(3)
N1 Fe1 Cl1 5_765 . 89.7(3)
N3 Fe1 Cl1 . 5_765 92.1(3)
N3 Fe1 Cl1 5_765 5_765 87.9(3)
N1 Fe1 Cl1 . 5_765 89.7(3)
N1 Fe1 Cl1 5_765 5_765 90.3(3)
Cl1 Fe1 Cl1 . 5_765 180.0(4)
N3 Fe1 Br1 . 5_765 92.66(13)
N3 Fe1 Br1 5_765 5_765 87.34(13)
N1 Fe1 Br1 . 5_765 85.37(13)
N1 Fe1 Br1 5_765 5_765 94.63(13)
Cl1 Fe1 Br1 . 5_765 175.6(4)
Cl1 Fe1 Br1 5_765 5_765 4.4(4)
N3 Fe1 Br1 . . 87.34(13)
N3 Fe1 Br1 5_765 . 92.66(13)
N1 Fe1 Br1 . . 94.63(13)
N1 Fe1 Br1 5_765 . 85.37(13)
Cl1 Fe1 Br1 . . 4.4(4)
Cl1 Fe1 Br1 5_765 . 175.6(4)
Br1 Fe1 Br1 5_765 . 180.0
C17 P1 C17 . 8_757 111.55(9)
C17 P1 C17 . 7_577 111.55(9)
C17 P1 C17 8_757 7_577 105.38(18)
C17 P1 C17 . 2_665 105.38(17)
C17 P1 C17 8_757 2_665 111.55(9)
C17 P1 C17 7_577 2_665 111.55(9)
C1 N1 C10 . 5_765 108.14(19)
C1 N1 Fe1 . . 125.86(17)
C10 N1 Fe1 5_765 . 125.27(16)
C1 N2 C2 . . 121.3(2)
C2 N3 C9 . . 108.10(19)
C2 N3 Fe1 . . 126.00(16)
C9 N3 Fe1 . . 125.52(16)
C10 N4 C9 . . 121.7(2)
N2 C1 N1 . . 128.3(2)
N2 C1 C16 . 5_765 122.2(2)
N1 C1 C16 . 5_765 109.5(2)
N2 C2 N3 . . 128.4(2)
N2 C2 C3 . . 122.0(2)
N3 C2 C3 . . 109.6(2)
C4 C3 C8 . . 120.9(2)
C4 C3 C2 . . 132.7(2)
C8 C3 C2 . . 106.4(2)
C5 C4 C3 . . 117.6(2)
C5 C4 H4 . . 121.2
C3 C4 H4 . . 121.2
C4 C5 C6 . . 121.2(2)
C4 C5 H5 . . 119.4
C6 C5 H5 . . 119.4
C7 C6 C5 . . 121.6(2)
C7 C6 H6 . . 119.2
C5 C6 H6 . . 119.2
C6 C7 C8 . . 117.1(2)
C6 C7 H7 . . 121.5
C8 C7 H7 . . 121.5
C7 C8 C3 . . 121.7(2)
C7 C8 C9 . . 132.2(2)
C3 C8 C9 . . 106.2(2)
N4 C9 N3 . . 128.2(2)
N4 C9 C8 . . 122.0(2)
N3 C9 C8 . . 109.7(2)
N4 C10 N1 . 5_765 128.5(2)
N4 C10 C11 . . 121.9(2)
N1 C10 C11 5_765 . 109.5(2)
C12 C11 C16 . . 121.4(2)
C12 C11 C10 . . 132.2(2)
C16 C11 C10 . . 106.4(2)
C11 C12 C13 . . 117.1(3)
C11 C12 H12 . . 121.4
C13 C12 H12 . . 121.4
C12 C13 C14 . . 121.6(2)
C12 C13 H13 . . 119.2
C14 C13 H13 . . 119.2
C15 C14 C13 . . 121.2(2)
C15 C14 H14 . . 119.4
C13 C14 H14 . . 119.4
C16 C15 C14 . . 117.3(2)
C16 C15 H15 . . 121.4
C14 C15 H15 . . 121.4
C15 C16 C11 . . 121.4(2)
C15 C16 C1 . 5_765 132.1(2)
C11 C16 C1 . 5_765 106.5(2)
C22 C17 C18 . . 119.7(3)
C22 C17 P1 . . 122.1(2)
C18 C17 P1 . . 118.0(2)
C19 C18 C17 . . 120.3(3)
C19 C18 H18 . . 119.8
C17 C18 H18 . . 119.8
C20 C19 C18 . . 119.5(3)
C20 C19 H19 . . 120.2
C18 C19 H19 . . 120.2
C21 C20 C19 . . 120.7(3)
C21 C20 H20 . . 119.6
C19 C20 H20 . . 119.6
C20 C21 C22 . . 120.1(3)
C20 C21 H21 . . 119.9
C22 C21 H21 . . 119.9
C17 C22 C21 . . 119.5(3)
C17 C22 H22 . . 120.2
C21 C22 H22 . . 120.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Br1 Fe1 . 2.477(4)
Fe1 N3 . 1.941(2)
Fe1 N3 5_765 1.941(2)
Fe1 N1 . 1.943(2)
Fe1 N1 5_765 1.943(2)
Fe1 Cl1 . 2.274(11)
Fe1 Cl1 5_765 2.274(11)
Fe1 Br1 5_765 2.477(4)
P1 C17 . 1.793(3)
P1 C17 8_757 1.793(3)
P1 C17 7_577 1.793(3)
P1 C17 2_665 1.793(3)
N1 C1 . 1.368(3)
N1 C10 5_765 1.370(3)
N2 C1 . 1.324(3)
N2 C2 . 1.326(3)
N3 C2 . 1.364(3)
N3 C9 . 1.370(3)
N4 C10 . 1.322(3)
N4 C9 . 1.325(3)
C1 C16 5_765 1.462(3)
C2 C3 . 1.462(3)
C3 C4 . 1.386(3)
C3 C8 . 1.394(3)
C4 C5 . 1.384(4)
C4 H4 . 0.93
C5 C6 . 1.393(4)
C5 H5 . 0.93
C6 C7 . 1.382(4)
C6 H6 . 0.93
C7 C8 . 1.383(4)
C7 H7 . 0.93
C8 C9 . 1.459(3)
C10 N1 5_765 1.370(3)
C10 C11 . 1.464(3)
C11 C12 . 1.383(4)
C11 C16 . 1.390(3)
C12 C13 . 1.385(4)
C12 H12 . 0.93
C13 C14 . 1.387(4)
C13 H13 . 0.93
C14 C15 . 1.387(4)
C14 H14 . 0.93
C15 C16 . 1.383(3)
C15 H15 . 0.93
C16 C1 5_765 1.462(3)
C17 C22 . 1.380(4)
C17 C18 . 1.395(4)
C18 C19 . 1.382(4)
C18 H18 . 0.93
C19 C20 . 1.377(5)
C19 H19 . 0.93
C20 C21 . 1.373(5)
C20 H20 . 0.93
C21 C22 . 1.394(4)
C21 H21 . 0.93
C22 H22 . 0.93
