#------------------------------------------------------------------------------
#$Date: 2017-05-27 05:05:25 +0300 (Sat, 27 May 2017) $
#$Revision: 197013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/31/7043134.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_7043134
loop_
_publ_author_name
'Han, Wang-Kang'
'Qin, Long-Fang'
'Pang, Chun-Yan'
'Cheng, Cai-Kun'
'Zhu, Wei'
'Li, Zhi-Hua'
'Li, Zaijun'
'Ren, Xuehong'
'Gu, Zhi-Guo'
_publ_section_title
;
 Polymorphism of chiral iron(II) complex: spin-crossover and ferroelectric
 properties
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01634D
_journal_year                    2017
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C48 H63 Fe N9, 2(B F4)'
_chemical_formula_sum            'C48 H63 B2 F8 Fe N9'
_chemical_formula_weight         995.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-30 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   12.6436(16)
_cell_length_b                   12.6436(16)
_cell_length_c                   28.035(3)
_cell_measurement_reflns_used    2356
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.26
_cell_measurement_theta_min      2.18
_cell_volume                     3881.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CCD
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            8614
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.9246
_exptl_absorpt_correction_T_min  0.9054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1566
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3791
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1280P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1982
_reflns_number_gt                2809
_reflns_number_total             3791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01634d2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     'R3   '
_cod_original_sg_symbol_H-M      'R3   '
_cod_database_code               7043134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
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_group
C1 C 0.1164(4) 0.4316(4) 0.27826(15) 0.0446(9) Uani 1 1 d . .
C2 C 0.1174(5) 0.5434(5) 0.2210(2) 0.0629(13) Uani 1 1 d . .
H2 H 0.1409 0.6097 0.2007 0.075 Uiso 1 1 calc R .
C3 C 0.0169(5) 0.4342(5) 0.2156(2) 0.0638(13) Uani 1 1 d . .
H3 H -0.0409 0.4112 0.1915 0.077 Uiso 1 1 calc R .
C4 C -0.0837(5) 0.2376(5) 0.2622(2) 0.0705(14) Uani 1 1 d . .
H4A H -0.1553 0.2406 0.2727 0.085 Uiso 1 1 calc R .
H4B H -0.0594 0.2027 0.2878 0.085 Uiso 1 1 calc R .
C5 C -0.1162(6) 0.1571(5) 0.2196(2) 0.0695(14) Uani 1 1 d . .
H5A H -0.0453 0.1515 0.2103 0.083 Uiso 1 1 calc R .
H5B H -0.1351 0.1953 0.1935 0.083 Uiso 1 1 calc R .
C6 C -0.2223(6) 0.0298(5) 0.2263(2) 0.0777(16) Uani 1 1 d . .
H6A H -0.2024 -0.0098 0.2515 0.093 Uiso 1 1 calc R .
H6B H -0.2927 0.0351 0.2366 0.093 Uiso 1 1 calc R .
C7 C -0.2548(7) -0.0458(6) 0.1836(3) 0.091(2) Uani 1 1 d . .
H7A H -0.3232 -0.1251 0.1904 0.136 Uiso 1 1 calc R .
H7B H -0.1866 -0.0541 0.1738 0.136 Uiso 1 1 calc R .
H7C H -0.2761 -0.0082 0.1585 0.136 Uiso 1 1 calc R .
C8 C 0.1554(4) 0.4012(4) 0.32240(16) 0.0472(9) Uani 1 1 d . .
H8 H 0.1134 0.3229 0.3352 0.057 Uiso 1 1 calc R .
C9 C 0.2915(4) 0.4608(5) 0.38812(16) 0.0540(11) Uani 1 1 d . .
H9 H 0.2971 0.5215 0.4112 0.065 Uiso 1 1 calc R .
C10 C 0.4194(4) 0.4803(4) 0.38246(17) 0.0511(10) Uani 1 1 d . .
C11 C 0.4509(5) 0.4346(5) 0.3436(2) 0.0638(13) Uani 1 1 d . .
H11 H 0.3939 0.3934 0.3197 0.077 Uiso 1 1 calc R .
C12 C 0.5667(7) 0.4499(6) 0.3402(3) 0.084(2) Uani 1 1 d . .
H12 H 0.5878 0.4199 0.3138 0.100 Uiso 1 1 calc R .
C13 C 0.6505(6) 0.5089(8) 0.3754(3) 0.091(2) Uani 1 1 d . .
H13 H 0.7283 0.5188 0.3730 0.109 Uiso 1 1 calc R .
C14 C 0.6201(6) 0.5531(8) 0.4140(3) 0.086(2) Uani 1 1 d . .
H14 H 0.6770 0.5930 0.4381 0.103 Uiso 1 1 calc R .
C15 C 0.5042(5) 0.5387(5) 0.41751(18) 0.0624(12) Uani 1 1 d . .
H15 H 0.4839 0.5691 0.4440 0.075 Uiso 1 1 calc R .
C16 C 0.2094(5) 0.3362(6) 0.4101(2) 0.0798(18) Uani 1 1 d . .
H16A H 0.1318 0.3283 0.4179 0.120 Uiso 1 1 calc R .
H16B H 0.2467 0.3277 0.4386 0.120 Uiso 1 1 calc R .
H16C H 0.1977 0.2737 0.3877 0.120 Uiso 1 1 calc R .
Fe1 Fe 0.3333 0.6667 0.30315(4) 0.0446(3) Uani 1 3 d S .
N1 N 0.0159(4) 0.3627(4) 0.25268(14) 0.0561(10) Uani 1 1 d . .
N2 N 0.1797(4) 0.5435(3) 0.26018(14) 0.0470(8) Uani 1 1 d . .
N3 N 0.2494(3) 0.4864(4) 0.34282(13) 0.0459(8) Uani 1 1 d . .
B2 B 0.6667 0.3333 0.1906(3) 0.037(2) Uiso 0.769(14) 3 d SPDU 3
F3 F 0.6667 0.3333 0.2383(4) 0.143(5) Uiso 0.769(14) 3 d SPDU 3
F4 F 0.7754(7) 0.4167(9) 0.1701(3) 0.157(3) Uiso 0.769(14) 1 d PDU 3
B2' B 0.6667 0.3333 0.1672(9) 0.102(8) Uiso 0.231(14) 3 d SPDU 4
F3' F 0.6667 0.3333 0.1188(9) 0.212(18) Uiso 0.231(14) 3 d SPDU 4
F4' F 0.5504(8) 0.2915(17) 0.1832(6) 0.084(6) Uiso 0.231(14) 1 d PDU 4
B1 B 1.0000 0.0000 0.3367(6) 0.117(6) Uiso 0.637(14) 3 d SPDU 1
F1 F 0.9755(9) 0.0878(8) 0.3518(3) 0.134(4) Uiso 0.637(14) 1 d PDU 1
F2 F 1.0000 0.0000 0.2882(6) 0.176(6) Uiso 0.637(14) 3 d SPDU 1
B1' B 1.0000 0.0000 0.3427(8) 0.128(7) Uiso 0.363(14) 3 d SPDU 2
F1' F 1.0574(18) 0.1167(8) 0.3259(6) 0.162(7) Uiso 0.363(14) 1 d PDU 2
F2' F 1.0000 0.0000 0.3912(8) 0.173(11) Uiso 0.363(14) 3 d SPDU 2
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
N2 C1 N1 111.1(4) . .
N2 C1 C8 120.2(4) . .
N1 C1 C8 128.6(4) . .
C3 C2 N2 110.2(5) . .
C3 C2 H2 124.9 . .
N2 C2 H2 124.9 . .
C2 C3 N1 106.6(4) . .
C2 C3 H3 126.7 . .
N1 C3 H3 126.7 . .
N1 C4 C5 112.7(5) . .
N1 C4 H4A 109.1 . .
C5 C4 H4A 109.1 . .
N1 C4 H4B 109.1 . .
C5 C4 H4B 109.1 . .
H4A C4 H4B 107.8 . .
C4 C5 C6 115.1(5) . .
C4 C5 H5A 108.5 . .
C6 C5 H5A 108.5 . .
C4 C5 H5B 108.5 . .
C6 C5 H5B 108.5 . .
H5A C5 H5B 107.5 . .
C7 C6 C5 114.0(6) . .
C7 C6 H6A 108.7 . .
C5 C6 H6A 108.7 . .
C7 C6 H6B 108.7 . .
C5 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N3 C8 C1 117.1(4) . .
N3 C8 H8 121.4 . .
C1 C8 H8 121.4 . .
N3 C9 C16 116.3(4) . .
N3 C9 C10 110.3(4) . .
C16 C9 C10 109.4(4) . .
N3 C9 H9 106.8 . .
C16 C9 H9 106.8 . .
C10 C9 H9 106.8 . .
C15 C10 C11 118.7(5) . .
C15 C10 C9 119.8(4) . .
C11 C10 C9 121.4(5) . .
C10 C11 C12 120.2(6) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C13 C12 C11 120.4(6) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C14 C13 C12 119.9(6) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 120.0(7) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C10 C15 C14 120.8(6) . .
C10 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C9 C16 H16A 109.5 . .
C9 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C9 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N2 Fe1 N2 91.68(15) . 3_565
N2 Fe1 N2 91.68(15) . 2_665
N2 Fe1 N2 91.68(15) 3_565 2_665
N2 Fe1 N3 96.41(13) . 3_565
N2 Fe1 N3 75.37(13) 3_565 3_565
N2 Fe1 N3 164.87(12) 2_665 3_565
N2 Fe1 N3 164.87(12) . 2_665
N2 Fe1 N3 96.41(13) 3_565 2_665
N2 Fe1 N3 75.37(13) 2_665 2_665
N3 Fe1 N3 97.99(12) 3_565 2_665
N2 Fe1 N3 75.37(13) . .
N2 Fe1 N3 164.87(12) 3_565 .
N2 Fe1 N3 96.41(13) 2_665 .
N3 Fe1 N3 97.99(12) 3_565 .
N3 Fe1 N3 97.99(12) 2_665 .
C1 N1 C3 106.5(4) . .
C1 N1 C4 128.9(4) . .
C3 N1 C4 124.4(4) . .
C1 N2 C2 105.6(4) . .
C1 N2 Fe1 113.7(3) . .
C2 N2 Fe1 140.5(3) . .
C8 N3 C9 119.2(4) . .
C8 N3 Fe1 113.6(3) . .
C9 N3 Fe1 127.2(3) . .
F3 B2 F4 114.7(4) . .
F3 B2 F4 114.7(4) . 2_655
F4 B2 F4 103.7(5) . 2_655
F3 B2 F4 114.7(4) . 3_665
F4 B2 F4 103.7(5) . 3_665
F4 B2 F4 103.7(5) 2_655 3_665
F3' B2' F4' 109.1(8) . 3_665
F3' B2' F4' 109.1(8) . 2_655
F4' B2' F4' 109.8(8) 3_665 2_655
F3' B2' F4' 109.1(8) . .
F4' B2' F4' 109.8(8) 3_665 .
F4' B2' F4' 109.8(8) 2_655 .
F1 B1 F1 110.8(6) 3_765 2_645
F1 B1 F1 110.8(6) 3_765 .
F1 B1 F1 110.8(6) 2_645 .
F1 B1 F2 108.1(7) 3_765 .
F1 B1 F2 108.1(7) 2_645 .
F1 B1 F2 108.1(7) . .
F2' B1' F1' 110.2(8) . 3_765
F2' B1' F1' 110.2(8) . 2_645
F1' B1' F1' 108.7(8) 3_765 2_645
F2' B1' F1' 110.2(8) . .
F1' B1' F1' 108.7(8) 3_765 .
F1' B1' F1' 108.7(8) 2_645 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.329(6) .
C1 N1 1.334(6) .
C1 C8 1.453(6) .
C2 C3 1.337(8) .
C2 N2 1.351(6) .
C2 H2 0.9300 .
C3 N1 1.373(7) .
C3 H3 0.9300 .
C4 N1 1.472(7) .
C4 C5 1.487(8) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.505(8) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.457(9) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 N3 1.273(6) .
C8 H8 0.9300 .
C9 N3 1.475(6) .
C9 C16 1.518(8) .
C9 C10 1.516(7) .
C9 H9 0.9800 .
C10 C15 1.367(7) .
C10 C11 1.382(7) .
C11 C12 1.381(9) .
C11 H11 0.9300 .
C12 C13 1.365(11) .
C12 H12 0.9300 .
C13 C14 1.358(12) .
C13 H13 0.9300 .
C14 C15 1.387(8) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
Fe1 N2 2.151(4) .
Fe1 N2 2.151(4) 3_565
Fe1 N2 2.151(4) 2_665
Fe1 N3 2.267(4) 3_565
Fe1 N3 2.267(4) 2_665
Fe1 N3 2.267(4) .
B2 F3 1.336(8) .
B2 F4 1.372(7) .
B2 F4 1.372(7) 2_655
B2 F4 1.372(7) 3_665
B2' F3' 1.358(9) .
B2' F4' 1.365(8) 3_665
B2' F4' 1.365(8) 2_655
B2' F4' 1.365(8) .
B1 F1 1.361(7) 3_765
B1 F1 1.361(7) 2_645
B1 F1 1.361(7) .
B1 F2 1.361(9) .
B1' F2' 1.359(9) .
B1' F1' 1.362(8) 3_765
B1' F1' 1.362(8) 2_645
B1' F1' 1.362(8) .
