#------------------------------------------------------------------------------
#$Date: 2020-01-18 00:15:08 +0200 (Sat, 18 Jan 2020) $
#$Revision: 246969 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/73/4517317.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_4517317
loop_
_publ_author_name
'Xue, Yingying'
'Zhang, Jian-Wei'
'Li, Yongpeng'
'Li, Haipeng'
'Wang, Ying'
'Li, Shuni'
'Jiang, Yucheng'
'Hu, Mancheng'
'Zhai, Quanguo'
_publ_section_title
;
 The mimic of ferroalloy to develop a bifunctional Fe-organic framework
 platform for enhanced gas sorption and efficient oxygen evolution
 electrocatalysis.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.9b17492
_journal_year                    2019
_chemical_formula_sum            'C42 H22 Cl0 Fe3 N0 O16'
_chemical_formula_weight         950.15
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   27.4500(4)
_cell_length_b                   27.4500(4)
_cell_length_c                   73.194(2)
_cell_measurement_reflns_used    5400
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.2
_cell_volume                     47762.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       83
_diffrn_reflns_limit_l_min       -83
_diffrn_reflns_number            37144
_diffrn_reflns_theta_full        64.81
_diffrn_reflns_theta_max         64.81
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    3.492
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8640
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
;
_refine_diff_density_max         0.707
_refine_diff_density_min         -1.804
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         8631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0597
_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)+(0.1158P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                6843
_reflns_number_total             8631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am9b17492_si_002.cif
_cod_data_source_block           SNNU-5-Fe
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        47762.8(18)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               4517317
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Fe1 Fe 0.0000 0.32317(2) 0.2500 0.02282(18) Uani 1 2 d S
Fe2 Fe 0.055766(16) 0.454380(16) 0.236424(5) 0.02055(15) Uani 1 1 d .
C1 C -0.19608(15) 0.62063(14) 0.23050(5) 0.0486(8) Uani 1 1 d .
H1A H -0.1909 0.6567 0.2295 0.058 Uiso 1 1 calc R
C2 C -0.05166(14) 0.60056(15) 0.14369(4) 0.0480(8) Uani 1 1 d .
H2A H -0.0772 0.5978 0.1348 0.058 Uiso 1 1 calc R
C3 C -0.15703(16) 0.60849(16) 0.22335(5) 0.0527(9) Uani 1 1 d .
H3A H -0.1260 0.6365 0.2172 0.063 Uiso 1 1 calc R
C4 C -0.12063(14) 0.54372(13) 0.21712(4) 0.0415(8) Uani 1 1 d .
C5 C -0.05512(14) 0.55638(15) 0.19243(4) 0.0451(8) Uani 1 1 d .
C6 C -0.21016(14) 0.51392(15) 0.23394(4) 0.0453(8) Uani 1 1 d .
H6A H -0.2150 0.4781 0.2352 0.054 Uiso 1 1 calc R
C7 C -0.03341(14) 0.57931(15) 0.17421(4) 0.0440(8) Uani 1 1 d .
C8 C -0.07049(16) 0.57714(16) 0.16058(5) 0.0549(10) Uani 1 1 d .
H8A H -0.1088 0.5593 0.1631 0.066 Uiso 1 1 calc R
C9 C 0.00468(13) 0.62810(13) 0.13992(4) 0.0370(7) Uani 1 1 d .
C10 C -0.16275(14) 0.55536(14) 0.22513(4) 0.0419(8) Uani 1 1 d .
C11 C 0.04273(14) 0.62998(14) 0.15309(4) 0.0424(8) Uani 1 1 d .
H11A H 0.0810 0.6477 0.1505 0.051 Uiso 1 1 calc R
C12 C 0.02272(14) 0.60528(14) 0.16984(4) 0.0430(8) Uani 1 1 d .
H12A H 0.0480 0.6062 0.1785 0.052 Uiso 1 1 calc R
C13 C -0.09671(15) 0.56598(15) 0.20022(4) 0.0495(9) Uani 1 1 d .
H13A H -0.1084 0.5877 0.1939 0.059 Uiso 1 1 calc R
C14 C -0.03712(13) 0.52492(13) 0.20220(4) 0.0357(7) Uani 1 1 d .
H14A H -0.0094 0.5186 0.1974 0.043 Uiso 1 1 calc R
C15 C 0.02451(12) 0.65467(12) 0.12151(4) 0.0308(6) Uani 1 1 d .
C16 C -0.24993(14) 0.52502(14) 0.24081(4) 0.0439(8) Uani 1 1 d .
H16A H -0.2816 0.4966 0.2466 0.053 Uiso 1 1 calc R
C17 C -0.10293(13) 0.51078(13) 0.22641(4) 0.0373(7) Uani 1 1 d .
H17A H -0.1193 0.4941 0.2375 0.045 Uiso 1 1 calc R
C18 C -0.24334(13) 0.57830(13) 0.23919(4) 0.0370(7) Uani 1 1 d .
C19 C -0.06036(12) 0.50319(12) 0.21889(4) 0.0323(7) Uani 1 1 d .
C20 C -0.28686(12) 0.58976(13) 0.24659(4) 0.0322(7) Uani 1 1 d .
C21 C -0.04058(11) 0.47016(11) 0.22970(3) 0.0268(6) Uani 1 1 d .
O1 O 0.0000 0.39256(11) 0.2500 0.0441(7) Uani 1 2 d S
O2 O 0.0000 0.24786(11) 0.2500 0.0479(8) Uani 1 2 d S
O3 O 0.11557(9) 0.52277(9) 0.22212(3) 0.0412(5) Uani 1 1 d .
O4 O -0.06286(8) 0.45014(8) 0.24500(2) 0.0334(5) Uani 1 1 d .
O5 O -0.00055(8) 0.46524(8) 0.22268(2) 0.0311(4) Uani 1 1 d .
O6 O -0.27644(9) 0.64019(9) 0.24708(3) 0.0408(5) Uani 1 1 d .
O7 O -0.33286(8) 0.54734(8) 0.25157(2) 0.0333(5) Uani 1 1 d .
O8 O -0.01262(9) 0.64763(10) 0.11035(3) 0.0386(5) Uani 1 1 d .
O9 O 0.07725(8) 0.68345(8) 0.11855(2) 0.0339(5) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
O1 Fe1 O6 93.98(6) . 3_455
O1 Fe1 O6 93.98(6) . 5_665
O6 Fe1 O6 172.04(13) 3_455 5_665
O1 Fe1 O8 94.49(7) . 27
O6 Fe1 O8 87.95(9) 3_455 27
O6 Fe1 O8 91.43(9) 5_665 27
O1 Fe1 O8 94.49(7) . 35_445
O6 Fe1 O8 91.43(9) 3_455 35_445
O6 Fe1 O8 87.95(9) 5_665 35_445
O8 Fe1 O8 171.02(13) 27 35_445
O1 Fe1 O2 180.000(1) . .
O6 Fe1 O2 86.02(6) 3_455 .
O6 Fe1 O2 86.02(6) 5_665 .
O8 Fe1 O2 85.51(7) 27 .
O8 Fe1 O2 85.51(7) 35_445 .
O1 Fe2 O5 93.37(7) . .
O1 Fe2 O7 94.29(7) . 5_665
O5 Fe2 O7 172.32(8) . 5_665
O1 Fe2 O9 98.07(9) . 27
O5 Fe2 O9 88.76(8) . 27
O7 Fe2 O9 90.69(8) 5_665 27
O1 Fe2 O4 94.15(8) . 6
O5 Fe2 O4 89.64(8) . 6
O7 Fe2 O4 89.28(8) 5_665 6
O9 Fe2 O4 167.75(8) 27 6
O1 Fe2 O3 178.39(10) . .
O5 Fe2 O3 86.05(8) . .
O7 Fe2 O3 86.27(8) 5_665 .
O9 Fe2 O3 83.43(8) 27 .
O4 Fe2 O3 84.35(8) 6 .
C3 C1 C18 119.1(3) . .
C9 C2 C8 119.9(3) . .
C1 C3 C10 121.6(3) . .
C17 C4 C13 118.5(3) . .
C17 C4 C10 120.8(3) . .
C13 C4 C10 120.7(3) . .
C14 C5 C13 118.7(3) . .
C14 C5 C7 122.7(3) . .
C13 C5 C7 118.6(3) . .
C16 C6 C10 121.0(3) . .
C12 C7 C8 117.2(3) . .
C12 C7 C5 123.0(3) . .
C8 C7 C5 119.8(3) . .
C2 C8 C7 121.7(3) . .
C2 C9 C11 119.8(3) . .
C2 C9 C15 119.0(3) . .
C11 C9 C15 121.1(3) . .
C3 C10 C6 118.1(3) . .
C3 C10 C4 120.1(3) . .
C6 C10 C4 121.7(3) . .
C12 C11 C9 119.2(3) . .
C11 C12 C7 122.1(3) . .
C4 C13 C5 121.7(3) . .
C19 C14 C5 119.8(3) . .
O8 C15 O9 125.0(2) . .
O8 C15 C9 116.4(3) . .
O9 C15 C9 118.6(3) . .
C6 C16 C18 120.4(3) . .
C4 C17 C19 119.4(3) . .
C16 C18 C1 119.8(3) . .
C16 C18 C20 119.9(3) . .
C1 C18 C20 120.3(3) . .
C14 C19 C17 121.9(3) . .
C14 C19 C21 120.3(3) . .
C17 C19 C21 117.8(2) . .
O7 C20 O6 124.9(3) . .
O7 C20 C18 116.6(3) . .
O6 C20 C18 118.5(3) . .
O4 C21 O5 124.4(2) . .
O4 C21 C19 119.3(2) . .
O5 C21 C19 116.3(2) . .
Fe1 O1 Fe2 119.34(8) . .
Fe1 O1 Fe2 119.34(8) . 6
Fe2 O1 Fe2 121.31(16) . 6
C21 O4 Fe2 134.40(17) . 6
C21 O5 Fe2 125.87(16) . .
C20 O6 Fe1 134.6(2) . 2_565
C20 O7 Fe2 128.59(19) . 5_565
C15 O8 Fe1 131.22(18) . 26_455
C15 O9 Fe2 130.96(17) . 26_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.905(3) .
Fe1 O6 1.998(2) 3_455
Fe1 O6 1.998(2) 5_665
Fe1 O8 1.989(2) 27
Fe1 O8 1.989(2) 35_445
Fe1 O2 2.067(3) .
Fe2 O1 1.9006(16) .
Fe2 O5 1.9877(19) .
Fe2 O7 1.9866(19) 5_665
Fe2 O9 2.0312(18) 27
Fe2 O4 2.0401(18) 6
Fe2 O3 2.057(2) .
C1 C3 1.375(5) .
C1 C18 1.389(4) .
C2 C9 1.368(4) .
C2 C8 1.370(5) .
C3 C10 1.393(5) .
C4 C17 1.398(4) .
C4 C13 1.390(4) .
C4 C10 1.467(4) .
C5 C14 1.388(4) .
C5 C13 1.414(5) .
C5 C7 1.468(4) .
C6 C16 1.368(4) .
C6 C10 1.387(5) .
C7 C12 1.373(4) .
C7 C8 1.405(5) .
C9 C11 1.403(4) .
C9 C15 1.499(4) .
C11 C12 1.375(4) .
C14 C19 1.369(4) .
C15 O8 1.244(3) .
C15 O9 1.274(3) .
C16 C18 1.386(4) .
C17 C19 1.399(4) .
C18 C20 1.482(4) .
C19 C21 1.495(4) .
C20 O7 1.270(3) .
C20 O6 1.266(4) .
C21 O4 1.262(3) .
C21 O5 1.280(3) .
O1 Fe2 1.9006(15) 6
O4 Fe2 2.0401(18) 6
O6 Fe1 1.998(2) 2_565
O7 Fe2 1.9866(19) 5_565
O8 Fe1 1.989(2) 26_455
O9 Fe2 2.0313(18) 26_455
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.016 -0.018 -0.001 34447.3 8105.2
