#------------------------------------------------------------------------------
#$Date: 2019-10-28 14:44:20 +0200 (Mon, 28 Oct 2019) $
#$Revision: 220104 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/47/7234789.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_7234789
loop_
_publ_author_name
'J. M. Bermudez-Garcia'
'M. Sanchez-Andujar'
'S. Yanez-Vilar'
'S. Castro-Garcia'
'R. Artiaga'
'J. Lopez-Beceiro'
'L. Botana'
'A. Alegria'
'M. A. Senaris-Rodriguez'
_publ_section_title
;
 Multiple phase and dielectric transitions on a novel multi-sensitive
 [TPrA][M(dca)3] (M: Fe2+, Co2+ and Ni2+) hybrid inorganic-organic
 perovskite family
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4889
_journal_page_last               4898
_journal_paper_doi               10.1039/C6TC00723F
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C18 H28 Fe N10'
_chemical_formula_weight         440.326
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.1494(6)
_cell_length_b                   16.1494(6)
_cell_length_c                   17.2252(5)
_cell_measurement_temperature    200(2)
_cell_volume                     4492.4(3)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_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  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39586
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.58(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0575P)²+6.2033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                4156
_reflns_number_total             4558
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c6tc00723f8.cif
_cod_data_source_block           '[TPA][Fe(dca)3]200K'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-42(1)c
_cod_database_code               7234789
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_assembly
_atom_site_disorder_group
N9 N 0.5000 0.5000 0.0000 0.043(2) Uani 1 4 d S . .
C6 C 0.7699(3) 0.2278(4) 0.0376(3) 0.0534(15) Uani 1 1 d . . .
C7 C 0.4294(4) 0.4738(4) 0.0538(4) 0.0519(15) Uani 1 1 d . . .
H7A H 0.4502 0.4321 0.0893 0.062 Uiso 1 1 calc R . .
H7B H 0.4129 0.5214 0.0845 0.062 Uiso 1 1 calc R . .
C8 C 0.3538(4) 0.4399(4) 0.0136(4) 0.0661(18) Uani 1 1 d . . .
H8A H 0.3672 0.3881 -0.0120 0.079 Uiso 1 1 calc R . .
H8B H 0.3344 0.4788 -0.0252 0.079 Uiso 1 1 calc R . .
C9 C 0.2860(4) 0.4256(5) 0.0755(5) 0.083(2) Uani 1 1 d . . .
H9A H 0.2370 0.4046 0.0509 0.125 Uiso 1 1 calc R . .
H9B H 0.2734 0.4771 0.1008 0.125 Uiso 1 1 calc R . .
H9C H 0.3054 0.3864 0.1132 0.125 Uiso 1 1 calc R . .
N11 N 0.0000 0.0000 0.0000 0.0234(16) Uani 1 4 d S . .
C12 C -0.1808(4) -0.0063(4) 0.1488(4) 0.0592(17) Uani 1 1 d . . .
N10 N 0.8155(4) 0.2124(7) -0.0229(3) 0.139(4) Uani 1 1 d . . .
C11A C -0.1043(6) 0.0313(6) 0.1081(6) 0.050(2) Uani 0.60 1 d P . .
N12 N 0.0000 0.5000 0.9944(3) 0.0339(14) Uani 1 2 d S . .
C15 C -0.0042(4) 0.7080(4) 1.1080(3) 0.0612(16) Uani 1 1 d . . .
C13 C 0.0038(8) 0.5662(7) 1.0645(7) 0.038(2) Uani 0.50 1 d P . .
C16 C 0.0663(8) 0.5336(8) 0.9334(8) 0.040(3) Uani 0.50 1 d P . .
C14 C 0.0305(8) 0.6180(10) 1.0790(8) 0.061(4) Uani 0.50 1 d P . .
C18 C 0.2091(9) 0.5759(10) 0.9006(12) 0.067(5) Uani 0.50 1 d P . .
C17 C 0.0865(9) 0.5594(9) 0.8940(10) 0.073(5) Uani 0.50 1 d P . .
C17B C 0.1503(8) 0.5578(10) 0.9668(9) 0.071(4) Uani 0.50 1 d P . .
C18B C 0.1746(12) 0.5554(10) 0.8603(12) 0.082(6) Uani 0.50 1 d P . .
C14B C -0.0162(9) 0.6551(7) 1.0401(7) 0.053(3) Uani 0.50 1 d P . .
C13A C -0.0298(7) 0.5794(6) 1.0267(8) 0.037(2) Uani 0.50 1 d P . .
C10B C -0.0726(5) -0.0297(5) 0.0505(5) 0.0324(18) Uani 0.60 1 d P . .
C10A C -0.0715(6) 0.0292(7) 0.0514(6) 0.024(2) Uani 0.40 1 d P . .
C11B C -0.0987(10) -0.0301(8) 0.1140(8) 0.052(4) Uani 0.40 1 d P . .
C16C C 0.0798(8) 0.4991(8) 0.9566(9) 0.048(3) Uani 0.50 1 d P . .
Fe1 Fe 0.72656(3) 0.25681(3) 0.21825(3) 0.02025(15) Uani 1 1 d . . .
N1 N 0.7744(3) 0.2189(3) -0.1576(3) 0.0429(10) Uani 1 1 d . . .
N2 N 0.7918(2) 0.3752(2) 0.2094(3) 0.0358(9) Uani 1 1 d . . .
C5 C 0.5432(2) 0.3420(2) 0.2196(3) 0.0272(8) Uani 1 1 d . . .
N4 N 0.6652(2) 0.1371(2) 0.2318(3) 0.0374(10) Uani 1 1 d . . .
N5 N 0.6088(2) 0.3183(2) 0.2074(2) 0.0320(8) Uani 1 1 d . . .
N6 N 0.7396(3) 0.2404(3) 0.0957(2) 0.0412(9) Uani 1 1 d . . .
N3 N 0.8442(2) 0.1947(2) 0.2345(2) 0.0286(8) Uani 1 1 d . . .
C3 C 0.9059(2) 0.1649(2) 0.2505(3) 0.0287(9) Uani 1 1 d . . .
N8 N 0.9722(2) 0.1228(2) 0.2703(3) 0.0495(12) Uani 1 1 d . . .
C2 C 0.8267(3) 0.4363(3) 0.2164(4) 0.0405(11) Uani 1 1 d . . .
C4 C 0.6511(2) 0.0717(3) 0.2524(3) 0.0319(10) Uani 1 1 d . . .
N7 N 0.8741(3) 0.5014(3) 0.2208(4) 0.085(2) Uani 1 1 d . . .
C1 C 0.7883(3) 0.2179(4) -0.0932(4) 0.0535(16) 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 0.0033 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'
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
C7 N9 C7 105.4(5) 2_665 .
C7 N9 C7 111.6(2) 2_665 3_565
C7 N9 C7 111.6(2) . 3_565
C7 N9 C7 111.6(2) 2_665 4_655
C7 N9 C7 111.6(2) . 4_655
C7 N9 C7 105.4(5) 3_565 4_655
N6 C6 N10 171.0(6) . .
C8 C7 N9 115.2(5) . .
C7 C8 C9 108.2(5) . .
C10A N11 C10A 109.6(4) 2 4
C10A N11 C10A 109.3(9) 2 .
C10A N11 C10A 109.6(4) 4 .
C10A N11 C10A 109.6(4) 2 3
C10A N11 C10A 109.3(9) 4 3
C10A N11 C10A 109.6(4) . 3
C10A N11 C10B 143.0(5) 4 2
C10A N11 C10B 98.8(5) . 2
C10A N11 C10B 81.7(5) 3 2
C10A N11 C10B 98.8(5) 2 .
C10A N11 C10B 81.7(5) 4 .
C10A N11 C10B 143.0(5) 3 .
C10B N11 C10B 111.1(7) 2 .
C10A N11 C10B 143.0(5) 2 3
C10A N11 C10B 98.8(5) 4 3
C10A N11 C10B 81.7(5) . 3
C10B N11 C10B 108.7(3) 2 3
C10B N11 C10B 108.7(3) . 3
C10A N11 C10B 81.7(5) 2 4
C10A N11 C10B 143.0(5) . 4
C10A N11 C10B 98.8(5) 3 4
C10B N11 C10B 108.7(3) 2 4
C10B N11 C10B 108.7(3) . 4
C10B N11 C10B 111.1(7) 3 4
C1 N10 C6 123.2(6) . .
C11B C11A C10A 91.0(11) . .
C11B C11A C10B 51.8(9) . .
C11B C11A C12 68.7(10) . .
C10A C11A C12 140.1(10) . .
C10B C11A C12 108.5(7) . .
C16C N12 C16C 126.3(14) 2_565 .
C16C N12 C13A 82.5(8) 2_565 .
C16C N12 C13A 118.0(7) . .
C16C N12 C13A 118.0(7) 2_565 2_565
C16C N12 C13A 82.5(8) . 2_565
C13A N12 C13A 135.8(11) . 2_565
C16C N12 C16 107.4(8) . 2_565
C13A N12 C16 108.9(7) . 2_565
C13A N12 C16 99.9(7) 2_565 2_565
C16C N12 C16 107.4(8) 2_565 .
C13A N12 C16 99.9(7) . .
C13A N12 C16 108.9(7) 2_565 .
C16 N12 C16 97.6(10) 2_565 .
C16C N12 C13 108.1(7) 2_565 2_565
C16C N12 C13 111.4(8) . 2_565
C13A N12 C13 106.3(8) . 2_565
C16 N12 C13 104.0(7) 2_565 2_565
C16 N12 C13 138.0(7) . 2_565
C16C N12 C13 111.4(8) 2_565 .
C16C N12 C13 108.1(7) . .
C13A N12 C13 106.3(8) 2_565 .
C16 N12 C13 138.0(7) 2_565 .
C16 N12 C13 104.0(7) . .
C13 N12 C13 83.1(9) 2_565 .
C13A C13 C14 104.8(17) . .
C13A C13 C14B 55.6(11) . .
C14 C13 C14B 50.0(11) . .
C13A C13 N12 65.2(10) . .
C14 C13 N12 141.1(13) . .
C14B C13 N12 114.1(9) . .
C16C C16 C17 134(2) . .
C16C C16 C17B 73.8(17) . .
C17 C16 C17B 80.6(16) . .
C16C C16 N12 64.9(14) . .
C17 C16 N12 159.7(16) . .
C17B C16 N12 115.9(10) . .
C13 C14 C14B 90.5(13) . .
C14B C14 C13A 55.9(8) . .
C13 C14 C15 133.7(14) . .
C14B C14 C15 60.1(9) . .
C13A C14 C15 109.7(10) . .
C18B C18 C17B 96.6(18) . .
C18B C18 C17 48.1(14) . .
C17B C18 C17 52.8(8) . .
C16 C17 C18B 128.8(18) . .
C16C C17 C18B 108.6(12) . .
C16 C17 C17B 67.9(14) . .
C16C C17 C17B 57.7(10) . .
C18B C17 C17B 72.7(12) . .
C16 C17 C18 113.2(17) . .
C16C C17 C18 96.9(11) . .
C16C C17B C18 120.9(14) . .
C18 C17B C16 108.9(12) . .
C16C C17B C17 55.6(9) . .
C18 C17B C17 79.2(11) . .
C16C C17B C18B 91.8(11) . .
C16 C17B C18B 79.2(11) . .
C17 C17B C18B 51.6(9) . .
C18 C18B C17 105(2) . .
C18 C18B C17B 53.2(16) . .
C17 C18B C17B 55.7(9) . .
C14 C14B C13A 73.9(10) . .
C14 C14B C15 75.9(10) . .
C13A C14B C15 137.3(12) . .
C15 C14B C13 107.5(10) . .
C13 C13A C14B 89.6(14) . .
C14B C13A C14 50.2(9) . .
C13 C13A N12 82.3(11) . .
C14B C13A N12 148.3(11) . .
C14 C13A N12 112.6(10) . .
C13 C13A C16C 124.5(12) . 2_565
C14B C13A C16C 145.4(13) . 2_565
C14 C13A C16C 160.5(10) . 2_565
C10A C10B C11B 89.9(11) . .
C10A C10B N11 71.5(7) . .
C11B C10B N11 143.5(11) . .
C11A C10B N11 115.7(6) . .
C10A C10B C10A 110.1(9) . 4
C11B C10B C10A 160.0(9) . 4
C11A C10B C10A 157.8(7) . 4
C10B C10A C11A 92.0(11) . .
C10B C10A C11B 51.1(9) . .
C10B C10A N11 72.3(7) . .
C11A C10A N11 151.3(11) . .
C11B C10A N11 116.0(8) . .
C10B C10A C10B 110.0(9) . 3
C11A C10A C10B 156.7(10) . 3
C11B C10A C10B 161.0(9) . 3
C11A C11B C10B 86.1(11) . .
C11A C11B C12 73.0(10) . .
C10B C11B C12 133.3(14) . .
C12 C11B C10A 112.3(9) . .
C16 C16C N12 88.4(17) . .
N12 C16C C17 113.1(11) . .
C16 C16C C17B 78.7(17) . .
N12 C16C C17B 128.4(12) . .
C17 C16C C17B 66.8(10) . .
C16 C16C C13A 136.9(18) . 2_565
N12 C16C C13A 49.5(5) . 2_565
C17 C16C C13A 159.1(13) . 2_565
C17B C16C C13A 131.6(13) . 2_565
N6 Fe1 N5 93.33(15) . .
N6 Fe1 N1 177.60(16) . 8_545
N5 Fe1 N1 88.55(15) . 8_545
N6 Fe1 N3 89.09(15) . .
N5 Fe1 N3 177.55(15) . .
N1 Fe1 N3 89.05(15) 8_545 .
N6 Fe1 N4 92.34(16) . .
N5 Fe1 N4 90.94(13) . .
N1 Fe1 N4 89.13(17) 8_545 .
N3 Fe1 N4 88.53(14) . .
N6 Fe1 N2 89.54(16) . .
N5 Fe1 N2 90.96(13) . .
N1 Fe1 N2 88.93(17) 8_545 .
N3 Fe1 N2 89.49(13) . .
N4 Fe1 N2 177.25(16) . .
C1 N1 Fe1 175.4(5) . 8_544
C2 N2 Fe1 169.9(5) . .
N5 C5 N8 172.9(4) . 6_455
C4 N4 Fe1 161.1(4) . .
C5 N5 Fe1 162.7(4) . .
C6 N6 Fe1 159.6(4) . .
C3 N3 Fe1 173.1(3) . .
N3 C3 N8 173.4(4) . .
C5 N8 C3 122.0(4) 6 .
N2 C2 N7 173.1(5) . .
N4 C4 N7 172.3(5) . 5_645
C4 N7 C2 123.0(4) 5_655 .
N1 C1 N10 170.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N9 C7 1.528(6) 2_665
N9 C7 1.528(6) .
N9 C7 1.528(6) 3_565
N9 C7 1.528(6) 4_655
C6 N6 1.133(6) .
C6 N10 1.300(7) .
C7 C8 1.506(8) .
C8 C9 1.546(10) .
N11 C10A 1.529(9) 2
N11 C10A 1.529(9) 4
N11 C10A 1.529(9) .
N11 C10A 1.529(9) 3
N11 C10B 1.536(7) 2
N11 C10B 1.536(7) .
N11 C10B 1.536(7) 3
N11 C10B 1.536(7) 4
C12 C11B 1.504(14) .
C12 C11A 1.545(10) .
N10 C1 1.289(8) .
C11A C11B 1.001(13) .
C11A C10A 1.113(13) .
C11A C10B 1.489(11) .
N12 C16C 1.444(11) 2_565
N12 C16C 1.444(11) .
N12 C13A 1.479(10) .
N12 C13A 1.479(10) 2_565
N12 C16 1.595(13) 2_565
N12 C16 1.595(13) .
N12 C13 1.614(12) 2_565
N12 C13 1.614(12) .
C15 C14B 1.462(11) .
C15 C14 1.636(16) .
C13 C13A 0.874(13) .
C13 C14 0.974(15) .
C13 C14B 1.530(16) .
C16 C16C 0.719(13) .
C16 C17 0.861(15) .
C16 C17B 1.524(18) .
C14 C14B 1.173(17) .
C14 C13A 1.465(16) .
C18 C18B 0.95(2) .
C18 C17B 1.51(2) .
C17 C16C 1.457(18) .
C17 C18B 1.54(2) .
C17 C17B 1.62(2) .
C17B C16C 1.492(19) .
C14B C13A 1.263(14) .
C10B C10A 0.951(11) .
C10B C11B 1.174(15) .
C10A C11B 1.509(15) .
Fe1 N6 2.137(4) .
Fe1 N5 2.153(3) .
Fe1 N1 2.160(5) 8_545
Fe1 N3 2.167(3) .
Fe1 N4 2.184(4) .
Fe1 N2 2.188(3) .
N1 C1 1.133(7) .
N1 Fe1 2.160(5) 8_544
N2 C2 1.142(5) .
C5 N5 1.146(5) .
C5 N8 1.291(5) 6_455
N4 C4 1.138(5) .
N3 C3 1.140(5) .
C3 N8 1.314(5) .
N8 C5 1.291(5) 6
C2 N7 1.302(6) .
C4 N7 1.291(6) 5_645
N7 C4 1.291(6) 5_655
