#------------------------------------------------------------------------------
#$Date: 2017-06-20 04:19:43 +0300 (Tue, 20 Jun 2017) $
#$Revision: 197953 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/63/1546347.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_1546347
loop_
_publ_author_name
'Zhang, Ming'
'Yang, Tao'
'Wang, Zhenxing'
'Ma, Xiong-Feng'
'Zhang, Yuexing'
'Greer, Samuel M.'
'Stoian, Sebastian A.'
'Ouyang, Zhongwen'
'Nojiri, Hiroyuki'
'Kurmoo, Mohamedally'
'Zeng, Ming-Hua'
_publ_section_title
;
 Chemical Reaction within a Compact Non-Porous Crystal Containing
 Molecular Clusters without Lost of Crystallinity
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC01041A
_journal_year                    2017
_chemical_formula_moiety         'C36 H40 Cl4 Fe4 N8 O8, 2(O)'
_chemical_formula_sum            'C36 H40 Cl4 Fe4 N8 O10'
_chemical_formula_weight         1109.96
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-13 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.96009(19)
_cell_length_b                   10.96009(19)
_cell_length_c                   18.3921(6)
_cell_measurement_reflns_used    31754
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.15
_cell_volume                     2209.32(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30350
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.958
_diffrn_reflns_theta_min         2.163
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       Rhombic
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         3142
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0517P)²+3.2222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1243
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                2691
_reflns_number_total             3142
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc01041a2.cif
_cod_data_source_block           S2
_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        2209.32(10)
_cod_database_code               1546347
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe -0.65450(6) -0.47115(7) -0.94201(4) 0.02991(18) Uani 1 1 d . . .
Cl1 Cl -0.78259(15) -0.29867(16) -0.95610(9) 0.0525(4) Uani 1 1 d . . .
O1 O -0.4811(3) -0.3774(3) -0.94721(19) 0.0301(7) Uani 1 1 d . . .
O2 O -0.7914(5) -0.5930(5) -0.9307(3) 0.0573(12) Uani 1 1 d . . .
H2 H -0.7902 -0.6409 -0.9649 0.086 Uiso 1 1 calc R U .
C8 C -0.5390(5) -0.3344(5) -0.8273(3) 0.0316(9) Uani 1 1 d D . .
C1 C -0.6588(5) -0.4477(5) -0.7642(3) 0.0351(11) Uani 1 1 d . . .
N1 N -0.6171(4) -0.4240(4) -0.8338(2) 0.0303(8) Uani 1 1 d . . .
N2 N -0.5262(5) -0.2986(4) -0.7576(2) 0.0351(9) Uani 1 1 d . . .
C6 C -0.6018(6) -0.3705(5) -0.7152(3) 0.0407(13) Uani 1 1 d . . .
C9 C -0.4716(5) -0.2896(5) -0.8920(3) 0.0362(11) Uani 1 1 d D . .
H9A H -0.5061 -0.2128 -0.9084 0.043 Uiso 1 1 calc R U .
H9B H -0.3866 -0.2763 -0.8798 0.043 Uiso 1 1 calc R U .
C2 C -0.7415(6) -0.5353(6) -0.7407(4) 0.0481(14) Uani 1 1 d . . .
H2A H -0.7808 -0.5877 -0.7728 0.058 Uiso 1 1 calc R U .
C7 C -0.4466(7) -0.2033(6) -0.7311(4) 0.0529(16) Uani 1 1 d . . .
H7A H -0.3665 -0.2139 -0.7513 0.079 Uiso 1 1 calc R U .
H7B H -0.4421 -0.2073 -0.6791 0.079 Uiso 1 1 calc R U .
H7C H -0.4783 -0.1252 -0.7454 0.079 Uiso 1 1 calc R U .
C3 C -0.7618(9) -0.5394(8) -0.6662(5) 0.069(2) Uani 1 1 d . . .
H3 H -0.8165 -0.5964 -0.6478 0.083 Uiso 1 1 calc R U .
C4 C -0.7029(10) -0.4608(8) -0.6185(4) 0.075(3) Uani 1 1 d . . .
H4 H -0.7189 -0.4678 -0.5690 0.091 Uiso 1 1 calc R U .
C5 C -0.6239(9) -0.3752(7) -0.6408(4) 0.065(2) Uani 1 1 d . . .
H5 H -0.5861 -0.3221 -0.6084 0.077 Uiso 1 1 calc R U .
O1W O 0.0000 0.5000 0.023(2) 0.281(16) Uani 1 2 d S T P
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'
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'
O O 0.0106 0.0060 '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
O2 Fe1 O1 101.1(2) . 4_453
O2 Fe1 N1 102.13(19) . .
O1 Fe1 N1 156.09(16) 4_453 .
O2 Fe1 O1 166.33(17) . .
O1 Fe1 O1 80.38(16) 4_453 .
N1 Fe1 O1 75.71(15) . .
O2 Fe1 O1 90.44(16) . 3_445
O1 Fe1 O1 78.80(15) 4_453 3_445
N1 Fe1 O1 95.37(15) . 3_445
O1 Fe1 O1 76.45(14) . 3_445
O2 Fe1 Cl1 95.66(14) . .
O1 Fe1 Cl1 91.99(10) 4_453 .
N1 Fe1 Cl1 91.33(13) . .
O1 Fe1 Cl1 97.87(11) . .
O1 Fe1 Cl1 169.81(11) 3_445 .
C9 O1 Fe1 126.3(3) . 2_543
C9 O1 Fe1 111.0(3) . .
Fe1 O1 Fe1 99.80(15) 2_543 .
C9 O1 Fe1 115.5(3) . 3_445
Fe1 O1 Fe1 97.64(15) 2_543 3_445
Fe1 O1 Fe1 103.32(14) . 3_445
Fe1 O2 H2 109.5 . .
N1 C8 N2 111.9(5) . .
N1 C8 C9 120.0(4) . .
N2 C8 C9 127.9(5) . .
N1 C1 C6 109.8(5) . .
N1 C1 C2 129.3(6) . .
C6 C1 C2 120.9(5) . .
C8 N1 C1 105.8(4) . .
C8 N1 Fe1 113.6(3) . .
C1 N1 Fe1 140.1(4) . .
C8 N2 C6 107.9(5) . .
C8 N2 C7 126.4(5) . .
C6 N2 C7 125.7(5) . .
N2 C6 C1 104.6(5) . .
N2 C6 C5 132.8(7) . .
C1 C6 C5 122.6(7) . .
O1 C9 C8 108.5(4) . .
O1 C9 H9A 110.0 . .
C8 C9 H9A 110.0 . .
O1 C9 H9B 110.0 . .
C8 C9 H9B 110.0 . .
H9A C9 H9B 108.4 . .
C3 C2 C1 115.7(7) . .
C3 C2 H2A 122.1 . .
C1 C2 H2A 122.1 . .
N2 C7 H7A 109.5 . .
N2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C2 C3 C4 121.9(7) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C5 C4 C3 122.8(7) . .
C5 C4 H4 118.6 . .
C3 C4 H4 118.6 . .
C4 C5 C6 116.0(8) . .
C4 C5 H5 122.0 . .
C6 C5 H5 122.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 2.019(5) .
Fe1 O1 2.070(4) 4_453
Fe1 N1 2.097(4) .
Fe1 O1 2.162(3) .
Fe1 O1 2.230(4) 3_445
Fe1 Cl1 2.3689(17) .
O1 C9 1.403(6) .
O1 Fe1 2.070(4) 2_543
O1 Fe1 2.230(4) 3_445
O2 H2 0.8200 .
C8 N1 1.308(7) .
C8 N2 1.347(6) .
C8 C9 1.485(7) .
C1 N1 1.384(7) .
C1 C6 1.385(8) .
C1 C2 1.389(9) .
N2 C6 1.384(8) .
N2 C7 1.446(7) .
C6 C5 1.391(9) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C2 C3 1.388(11) .
C2 H2A 0.9300 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C3 C4 1.390(14) .
C3 H3 0.9300 .
C4 C5 1.341(13) .
C4 H4 0.9300 .
C5 H5 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N2 C8 N1 C1 0.5(6) .
C9 C8 N1 C1 177.0(5) .
N2 C8 N1 Fe1 173.9(3) .
C9 C8 N1 Fe1 -9.6(6) .
C6 C1 N1 C8 -0.9(6) .
C2 C1 N1 C8 -179.0(6) .
C6 C1 N1 Fe1 -171.4(4) .
C2 C1 N1 Fe1 10.5(10) .
N1 C8 N2 C6 0.0(6) .
C9 C8 N2 C6 -176.1(5) .
N1 C8 N2 C7 179.3(5) .
C9 C8 N2 C7 3.1(9) .
C8 N2 C6 C1 -0.6(6) .
C7 N2 C6 C1 -179.8(5) .
C8 N2 C6 C5 178.9(7) .
C7 N2 C6 C5 -0.4(11) .
N1 C1 C6 N2 0.9(6) .
C2 C1 C6 N2 179.2(5) .
N1 C1 C6 C5 -178.6(6) .
C2 C1 C6 C5 -0.3(9) .
Fe1 O1 C9 C8 153.5(3) 2_543
Fe1 O1 C9 C8 32.9(5) .
Fe1 O1 C9 C8 -84.3(5) 3_445
N1 C8 C9 O1 -16.3(7) .
N2 C8 C9 O1 159.6(5) .
N1 C1 C2 C3 177.8(6) .
C6 C1 C2 C3 -0.2(9) .
C1 C2 C3 C4 0.0(11) .
C2 C3 C4 C5 0.7(15) .
C3 C4 C5 C6 -1.2(14) .
N2 C6 C5 C4 -178.4(7) .
C1 C6 C5 C4 1.0(11) .
