#------------------------------------------------------------------------------
#$Date: 2016-03-30 09:46:18 +0300 (Wed, 30 Mar 2016) $
#$Revision: 180613 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/47/7224746.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_7224746
loop_
_publ_author_name
'Kang, Li'
'Wei, Zhixian'
'Song, Jiang-Feng'
'Qu, Yuanyuan'
'Wang, Yale'
_publ_section_title
;
 Two new energetic coordination compounds based on Tetrazole-1-acetic
 acid: Syntheses, crystal structures and their synergistic catalytic
 effect for thermal decomposition of ammonium perchlorate
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA02034H
_journal_year                    2016
_chemical_formula_sum            'C18 H22 Fe3 N25 O19'
_chemical_formula_weight         1060.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-17 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.087(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0154(13)
_cell_length_b                   20.745(2)
_cell_length_c                   16.311(2)
_cell_measurement_reflns_used    4565
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      1.96
_cell_volume                     3975.5(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18716
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.7886
_exptl_absorpt_correction_T_min  0.6814
_exptl_absorpt_correction_type   Empircal
_exptl_crystal_colour            Block
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Red
_exptl_crystal_F_000             2140
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.027
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0499
_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)+(0.0877P)²+6.6874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                3453
_reflns_number_total             4565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra02034h2.cif
_cod_data_source_block           s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        3975.4(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7224746
_audit_block_doi                 10.5517/cc1jmnd6
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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
O10 O 0.5840(7) 0.9789(4) 0.2855(5) 0.152(3) Uiso 1 1 d .
N13 N 0.5000 0.9511(5) 0.2500 0.099(3) Uiso 1 2 d S
O11 O 0.5000 0.8900(3) 0.2500 0.0874(19) Uiso 1 2 d S
O7 O 0.5000 0.44814(17) 0.2500 0.0344(9) Uani 1 2 d S
O8 O 0.5000 0.63692(14) 0.2500 0.0214(7) Uani 1 2 d S
Fe1 Fe 0.5000 0.54544(3) 0.2500 0.02131(19) Uani 1 2 d S
Fe2 Fe 0.61596(4) 0.68408(2) 0.21040(3) 0.02242(17) Uani 1 1 d .
O3 O 0.7405(2) 0.62489(12) 0.26872(17) 0.0324(6) Uani 1 1 d .
O2 O 0.5138(2) 0.74821(13) 0.14060(19) 0.0385(7) Uani 1 1 d .
O6 O 0.5599(2) 0.53321(11) 0.14285(16) 0.0304(6) Uani 1 1 d .
O5 O 0.6139(2) 0.63020(11) 0.10671(16) 0.0312(6) Uani 1 1 d .
C9 C 0.7417(3) 0.57997(17) 0.3197(2) 0.0264(7) Uani 1 1 d .
C6 C 0.6016(3) 0.57101(17) 0.0980(2) 0.0264(8) Uani 1 1 d .
N5 N 0.7080(3) 0.58190(15) -0.0163(2) 0.0316(7) Uani 1 1 d .
N1 N 0.2624(3) 0.84565(17) 0.1025(2) 0.0385(8) Uani 1 1 d .
C3 C 0.4167(3) 0.76654(17) 0.1448(2) 0.0293(8) Uani 1 1 d .
N6 N 0.8143(3) 0.56528(17) -0.0209(2) 0.0425(9) Uani 1 1 d .
N9 N 0.9345(3) 0.61938(17) 0.3806(2) 0.0377(8) Uani 1 1 d .
N4 N 0.1262(4) 0.88272(17) 0.1545(3) 0.0502(10) Uani 1 1 d .
C2 C 0.3708(4) 0.8213(2) 0.0881(3) 0.0415(10) Uani 1 1 d .
H2A H 0.4259 0.8561 0.0965 0.050 Uiso 1 1 calc R
H2B H 0.3607 0.8072 0.0303 0.050 Uiso 1 1 calc R
N8 N 0.7709(3) 0.65610(19) -0.0846(3) 0.0505(10) Uani 1 1 d .
C7 C 0.9207(3) 0.67966(19) 0.4043(2) 0.0337(9) Uani 1 1 d .
H7A H 0.8602 0.6951 0.4261 0.040 Uiso 1 1 calc R
C5 C 0.6406(4) 0.53979(18) 0.0254(3) 0.0395(10) Uani 1 1 d .
H5A H 0.6854 0.5019 0.0456 0.047 Uiso 1 1 calc R
H5B H 0.5743 0.5256 -0.0153 0.047 Uiso 1 1 calc R
N10 N 1.0309(4) 0.6164(2) 0.3516(3) 0.0618(12) Uani 1 1 d .
N7 N 0.8516(3) 0.61039(19) -0.0622(3) 0.0495(10) Uani 1 1 d .
C8 C 0.8513(4) 0.5691(2) 0.3840(3) 0.0443(11) Uani 1 1 d .
H8A H 0.8346 0.5681 0.4396 0.053 Uiso 1 1 calc R
H8B H 0.8832 0.5277 0.3738 0.053 Uiso 1 1 calc R
N11 N 1.0760(3) 0.67410(19) 0.3588(3) 0.0482(10) Uani 1 1 d .
N3 N 0.0925(4) 0.8759(2) 0.0710(3) 0.0613(12) Uani 1 1 d .
C4 C 0.6834(4) 0.6375(2) -0.0552(3) 0.0446(11) Uani 1 1 d .
H4 H 0.6149 0.6596 -0.0606 0.054 Uiso 1 1 calc R
N12 N 1.0053(3) 0.7127(2) 0.3918(3) 0.0529(10) Uani 1 1 d .
N2 N 0.1734(3) 0.8529(2) 0.0391(3) 0.0565(11) Uani 1 1 d .
C1 C 0.2314(4) 0.8643(2) 0.1716(3) 0.0498(12) Uani 1 1 d .
H1 H 0.2782 0.8642 0.2248 0.060 Uiso 1 1 calc R
O4 O 0.6619(2) 0.54227(12) 0.32298(18) 0.0333(6) Uani 1 1 d .
O1 O 0.3567(3) 0.74451(14) 0.19135(19) 0.0421(7) Uani 1 1 d .
O9 O 0.7435(2) 0.73335(14) 0.1776(2) 0.0338(7) Uani 1 1 d .
H5 H 0.728(4) 0.7548(19) 0.150(3) 0.018(12) Uiso 1 1 d .
H2 H 0.548(4) 0.423(2) 0.229(3) 0.055(14) Uiso 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 0.0033 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'
O O 0.0106 0.0060 '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
O10 N13 O10 122.6(12) . 2_655
O10 N13 O11 118.7(6) . .
O10 N13 O11 118.7(6) 2_655 .
Fe1 O8 Fe2 120.61(8) . 2_655
Fe1 O8 Fe2 120.61(8) . .
Fe2 O8 Fe2 118.79(15) 2_655 .
O8 Fe1 O7 180.000(1) . .
O8 Fe1 O6 97.14(7) . 2_655
O7 Fe1 O6 82.86(7) . 2_655
O8 Fe1 O6 97.14(7) . .
O7 Fe1 O6 82.86(7) . .
O6 Fe1 O6 165.71(14) 2_655 .
O8 Fe1 O4 91.83(7) . 2_655
O7 Fe1 O4 88.17(7) . 2_655
O6 Fe1 O4 91.78(11) 2_655 2_655
O6 Fe1 O4 87.77(11) . 2_655
O8 Fe1 O4 91.83(7) . .
O7 Fe1 O4 88.17(7) . .
O6 Fe1 O4 87.77(11) 2_655 .
O6 Fe1 O4 91.78(11) . .
O4 Fe1 O4 176.34(14) 2_655 .
O8 Fe2 O2 97.40(10) . .
O8 Fe2 O9 175.86(11) . .
O2 Fe2 O9 85.47(12) . .
O8 Fe2 O1 93.37(10) . 2_655
O2 Fe2 O1 91.00(13) . 2_655
O9 Fe2 O1 83.57(12) . 2_655
O8 Fe2 O3 92.89(9) . .
O2 Fe2 O3 169.32(11) . .
O9 Fe2 O3 84.42(12) . .
O1 Fe2 O3 91.28(13) 2_655 .
O8 Fe2 O5 96.71(9) . .
O2 Fe2 O5 89.59(12) . .
O9 Fe2 O5 86.27(12) . .
O1 Fe2 O5 169.75(11) 2_655 .
O3 Fe2 O5 86.32(11) . .
C9 O3 Fe2 132.4(2) . .
C3 O2 Fe2 130.1(2) . .
C6 O6 Fe1 132.9(2) . .
C6 O5 Fe2 128.5(2) . .
O3 C9 O4 126.5(3) . .
O3 C9 C8 117.3(3) . .
O4 C9 C8 116.2(3) . .
O5 C6 O6 127.5(3) . .
O5 C6 C5 117.7(3) . .
O6 C6 C5 114.8(3) . .
C4 N5 N6 108.6(3) . .
C4 N5 C5 131.2(4) . .
N6 N5 C5 120.2(3) . .
C1 N1 N2 107.9(4) . .
C1 N1 C2 131.4(4) . .
N2 N1 C2 120.7(4) . .
O1 C3 O2 126.5(3) . .
O1 C3 C2 118.2(3) . .
O2 C3 C2 115.3(3) . .
N7 N6 N5 106.4(3) . .
C7 N9 N10 108.4(4) . .
C7 N9 C8 122.4(4) . .
N10 N9 C8 129.2(4) . .
C1 N4 N3 105.1(4) . .
N1 C2 C3 112.8(3) . .
C4 N8 N7 106.3(4) . .
N12 C7 N9 107.8(3) . .
N5 C5 C6 113.9(3) . .
N11 N10 N9 107.3(4) . .
N6 N7 N8 110.1(3) . .
N9 C8 C9 111.8(3) . .
N10 N11 N12 107.0(4) . .
N2 N3 N4 110.8(4) . .
N8 C4 N5 108.6(4) . .
C7 N12 N11 109.4(4) . .
N3 N2 N1 106.2(4) . .
N4 C1 N1 110.0(5) . .
C9 O4 Fe1 126.7(2) . .
C3 O1 Fe2 134.5(3) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O10 N13 1.200(8) .
N13 O10 1.200(8) 2_655
N13 O11 1.269(10) .
O7 Fe1 2.018(3) .
O8 Fe1 1.898(3) .
O8 Fe2 1.9216(16) 2_655
O8 Fe2 1.9216(16) .
Fe1 O6 2.041(2) 2_655
Fe1 O6 2.041(2) .
Fe1 O4 2.058(3) 2_655
Fe1 O4 2.058(3) .
Fe2 O2 1.997(3) .
Fe2 O9 2.006(3) .
Fe2 O1 2.007(3) 2_655
Fe2 O3 2.014(3) .
Fe2 O5 2.023(2) .
O3 C9 1.247(4) .
O2 C3 1.243(5) .
O6 C6 1.246(4) .
O5 C6 1.241(4) .
C9 O4 1.248(4) .
C9 C8 1.518(6) .
C6 C5 1.509(5) .
N5 C4 1.319(5) .
N5 N6 1.340(5) .
N5 C5 1.453(5) .
N1 C1 1.316(6) .
N1 N2 1.331(5) .
N1 C2 1.462(5) .
C3 O1 1.239(5) .
C3 C2 1.496(5) .
N6 N7 1.287(5) .
N9 C7 1.329(5) .
N9 N10 1.341(5) .
N9 C8 1.453(5) .
N4 C1 1.293(6) .
N4 N3 1.345(6) .
N8 C4 1.303(5) .
N8 N7 1.351(5) .
C7 N12 1.277(5) .
N10 N11 1.310(6) .
N11 N12 1.357(5) .
N3 N2 1.288(6) .
O1 Fe2 2.007(3) 2_655
