#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:50:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180216 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/02/7110268.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_7110268
loop_
_publ_author_name
'Nassim Nassirini'
'Saeid Amani'
'Simon J. Teat'
'Olivier Roubeau'
'Patrick Gamez'
_publ_section_title
;
 Enhancement of spin-crossover cooperativity mediated by lone pair-pi
 interactions and halogen bonding
;
_journal_name_full               Chem.Commun.
_journal_page_first              1003
_journal_paper_doi               10.1039/c3cc48334g
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C40 H16 Cl2 F10 Fe N14 O2 S2, 2(C H4 O)'
_chemical_formula_sum            'C42 H24 Cl2 F10 Fe N14 O4 S2'
_chemical_formula_weight         1169.62
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                96.115(6)
_cell_angle_beta                 103.282(5)
_cell_angle_gamma                98.341(5)
_cell_formula_units_Z            1
_cell_length_a                   9.084(4)
_cell_length_b                   10.766(5)
_cell_length_c                   12.658(5)
_cell_measurement_reflns_used    5605
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.09
_cell_measurement_theta_min      3.34
_cell_volume                     1179.4(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.918
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13506
_diffrn_reflns_point_group_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        31.100
_diffrn_reflns_theta_max         30.208
_diffrn_reflns_theta_min         3.345
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker AXS Madison WI US'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5362
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0741P)²+2.7108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3992
_reflns_number_total             5362
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3cc48334g.txt
_cod_data_source_block           c1_new
_cod_database_code               7110268
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.5000 0.0283(2) Uani 1 2 d S . P . .
Cl1 Cl 0.43563(12) 0.17088(10) 0.92963(9) 0.0426(3) Uani 1 1 d . . . . .
S1 S 0.27822(13) 0.77454(10) 0.26753(9) 0.0416(3) Uani 1 1 d . . . . .
O1 O 0.8247(3) 0.5491(3) 1.0224(2) 0.0358(6) Uani 1 1 d . . . . .
N1 N 0.3933(4) 0.5920(3) 0.3899(3) 0.0323(7) Uani 1 1 d . . . . .
N2 N 0.5252(4) 0.6572(3) 0.6075(3) 0.0349(7) Uani 1 1 d . . . . .
N3 N 0.2994(4) 0.4448(3) 0.5378(3) 0.0341(7) Uani 1 1 d . . . . .
N4 N 0.4176(4) 0.5304(3) 0.7210(3) 0.0316(7) Uani 1 1 d . . . . .
N5 N 0.4291(4) 0.3629(3) 0.8221(3) 0.0331(7) Uani 1 1 d . . . . .
N6 N 0.6234(4) 0.5478(3) 0.8717(3) 0.0336(7) Uani 1 1 d . . . . .
N7 N 0.6366(4) 0.3786(3) 0.9818(3) 0.0330(7) Uani 1 1 d . . . . .
C1 C 0.3451(4) 0.6680(4) 0.3392(3) 0.0330(8) Uani 1 1 d . . . . .
C2 C 0.5766(5) 0.7739(4) 0.5844(4) 0.0420(9) Uani 1 1 d . . . . .
H2A H 0.6076 0.7794 0.5180 0.050 Uiso 1 1 calc R U . . .
C3 C 0.5858(6) 0.8845(4) 0.6532(4) 0.0524(12) Uani 1 1 d . . . . .
H3A H 0.6244 0.9642 0.6353 0.063 Uiso 1 1 calc R U . . .
C4 C 0.5381(6) 0.8775(4) 0.7482(4) 0.0508(11) Uani 1 1 d . . . . .
H4A H 0.5433 0.9528 0.7965 0.061 Uiso 1 1 calc R U . . .
C5 C 0.4828(5) 0.7614(4) 0.7732(4) 0.0433(10) Uani 1 1 d . . . . .
H5A H 0.4480 0.7548 0.8380 0.052 Uiso 1 1 calc R U . . .
C6 C 0.4795(4) 0.6529(4) 0.6999(3) 0.0347(8) Uani 1 1 d . . . . .
C7 C 0.1734(5) 0.3871(4) 0.4590(3) 0.0382(9) Uani 1 1 d . . . . .
H7A H 0.1791 0.3790 0.3846 0.046 Uiso 1 1 calc R U . . .
C8 C 0.0367(5) 0.3397(4) 0.4822(4) 0.0443(10) Uani 1 1 d . . . . .
H8A H -0.0488 0.2972 0.4252 0.053 Uiso 1 1 calc R U . . .
C9 C 0.0263(5) 0.3550(5) 0.5909(4) 0.0444(10) Uani 1 1 d . . . . .
H9A H -0.0661 0.3222 0.6090 0.053 Uiso 1 1 calc R U . . .
C10 C 0.1512(5) 0.4182(4) 0.6715(4) 0.0390(9) Uani 1 1 d . . . . .
H10A H 0.1454 0.4328 0.7457 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2859(4) 0.4602(4) 0.6421(3) 0.0330(8) Uani 1 1 d . . . . .
C12 C 0.4915(4) 0.4781(4) 0.8080(3) 0.0312(8) Uani 1 1 d . . . . .
C13 C 0.5080(4) 0.3211(4) 0.9076(3) 0.0336(8) Uani 1 1 d . . . . .
C14 C 0.6872(4) 0.4904(4) 0.9529(3) 0.0323(8) Uani 1 1 d . . . . .
C15 C 0.9079(5) 0.6506(4) 0.9928(4) 0.0379(9) Uani 1 1 d . . . . .
C16 C 0.9570(5) 0.7618(4) 1.0658(4) 0.0412(9) Uani 1 1 d . . . . .
C17 C 1.0575(6) 0.8599(4) 1.0464(5) 0.0522(12) Uani 1 1 d . . . . .
C18 C 1.1119(5) 0.8472(5) 0.9540(5) 0.0558(13) Uani 1 1 d . . . . .
C19 C 1.0645(5) 0.7382(5) 0.8798(4) 0.0526(12) Uani 1 1 d . . . . .
C20 C 0.9633(5) 0.6396(4) 0.8987(4) 0.0411(10) Uani 1 1 d . . . . .
F1 F 0.9055(3) 0.7730(3) 1.1576(2) 0.0502(6) Uani 1 1 d . . . . .
F2 F 1.1049(4) 0.9667(3) 1.1195(3) 0.0681(9) Uani 1 1 d . . . . .
F3 F 1.2127(4) 0.9426(3) 0.9358(3) 0.0835(12) Uani 1 1 d . . . . .
F4 F 1.1184(3) 0.7253(4) 0.7893(3) 0.0705(9) Uani 1 1 d . . . . .
F5 F 0.9226(3) 0.5322(3) 0.8286(2) 0.0477(6) Uani 1 1 d . . . . .
O1S O 0.2897(12) 0.1299(10) 0.6255(7) 0.092(3) Uani 0.5 1 d D U P A 1
C1S C 0.214(2) -0.0017(15) 0.5486(13) 0.116(5) Uani 0.5 1 d D U P A 1
H1S1 H 0.2762 -0.0192 0.4967 0.173 Uiso 0.5 1 calc R U P A 1
H1S2 H 0.1098 0.0031 0.5081 0.173 Uiso 0.5 1 calc R U P A 1
H1S3 H 0.2100 -0.0700 0.5938 0.173 Uiso 0.5 1 calc R U P A 1
O2S O 0.1754(13) 0.0345(10) 0.6401(10) 0.099(3) Uani 0.5 1 d D U P B 2
C2S C 0.0128(18) -0.0097(16) 0.6580(14) 0.109(5) Uani 0.5 1 d D U P B 2
H2S1 H -0.0009 0.0440 0.7213 0.164 Uiso 0.5 1 calc R U P B 2
H2S2 H 0.0028 -0.0982 0.6714 0.164 Uiso 0.5 1 calc R U P B 2
H2S3 H -0.0658 -0.0028 0.5924 0.164 Uiso 0.5 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N -0.0031 0.0040
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O -0.0041 0.0074
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
F F -0.0053 0.0125
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
S S 0.1206 0.1480
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Cl Cl 0.1408 0.1896
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Fe Fe 0.2064 0.9930
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
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
N1 Fe1 N1 180.0 2_666 .
N1 Fe1 N2 93.63(14) 2_666 .
N1 Fe1 N2 86.37(14) . .
N1 Fe1 N2 86.36(14) 2_666 2_666
N1 Fe1 N2 93.64(14) . 2_666
N2 Fe1 N2 180.0 . 2_666
N1 Fe1 N3 88.94(13) 2_666 2_666
N1 Fe1 N3 91.06(13) . 2_666
N2 Fe1 N3 93.40(13) . 2_666
N2 Fe1 N3 86.60(13) 2_666 2_666
N1 Fe1 N3 91.06(13) 2_666 .
N1 Fe1 N3 88.94(13) . .
N2 Fe1 N3 86.60(13) . .
N2 Fe1 N3 93.40(13) 2_666 .
N3 Fe1 N3 180.0 2_666 .
C14 O1 C15 119.1(3) . .
C1 N1 Fe1 166.4(3) . .
C6 N2 C2 117.1(4) . .
C6 N2 Fe1 121.3(3) . .
C2 N2 Fe1 121.3(3) . .
C11 N3 C7 117.4(3) . .
C11 N3 Fe1 121.8(3) . .
C7 N3 Fe1 120.8(3) . .
C12 N4 C11 121.3(3) . .
C12 N4 C6 121.0(3) . .
C11 N4 C6 117.4(3) . .
C13 N5 C12 113.5(3) . .
C14 N6 C12 112.6(3) . .
C13 N7 C14 109.4(3) . .
N1 C1 S1 179.7(3) . .
N2 C2 C3 122.8(4) . .
N2 C2 H2A 118.6 . .
C3 C2 H2A 118.6 . .
C4 C3 C2 118.9(4) . .
C4 C3 H3A 120.5 . .
C2 C3 H3A 120.5 . .
C3 C4 C5 119.8(4) . .
C3 C4 H4A 120.1 . .
C5 C4 H4A 120.1 . .
C4 C5 C6 117.9(4) . .
C4 C5 H5A 121.1 . .
C6 C5 H5A 121.1 . .
N2 C6 C5 123.4(4) . .
N2 C6 N4 116.9(3) . .
C5 C6 N4 119.6(4) . .
N3 C7 C8 122.6(4) . .
N3 C7 H7A 118.7 . .
C8 C7 H7A 118.7 . .
C7 C8 C9 118.8(4) . .
C7 C8 H8A 120.6 . .
C9 C8 H8A 120.6 . .
C10 C9 C8 119.3(4) . .
C10 C9 H9A 120.4 . .
C8 C9 H9A 120.4 . .
C9 C10 C11 118.5(4) . .
C9 C10 H10A 120.8 . .
C11 C10 H10A 120.8 . .
N3 C11 C10 123.2(4) . .
N3 C11 N4 115.4(3) . .
C10 C11 N4 121.3(4) . .
N5 C12 N6 125.4(4) . .
N5 C12 N4 118.0(3) . .
N6 C12 N4 116.6(3) . .
N5 C13 N7 129.3(4) . .
N5 C13 Cl1 116.1(3) . .
N7 C13 Cl1 114.6(3) . .
N6 C14 N7 129.6(4) . .
N6 C14 O1 118.8(3) . .
N7 C14 O1 111.6(3) . .
O1 C15 C16 118.9(4) . .
O1 C15 C20 122.0(4) . .
C16 C15 C20 118.5(4) . .
F1 C16 C17 120.0(4) . .
F1 C16 C15 119.0(4) . .
C17 C16 C15 121.0(4) . .
F2 C17 C18 120.3(5) . .
F2 C17 C16 119.8(5) . .
C18 C17 C16 119.8(5) . .
F3 C18 C19 119.7(5) . .
F3 C18 C17 119.9(5) . .
C19 C18 C17 120.4(4) . .
F4 C19 C18 120.5(4) . .
F4 C19 C20 119.5(5) . .
C18 C19 C20 120.0(5) . .
F5 C20 C19 119.6(4) . .
F5 C20 C15 120.1(4) . .
C19 C20 C15 120.3(5) . .
O1S C1S H1S1 109.5 . .
O1S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
O1S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
O2S C2S H2S1 109.5 . .
O2S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
O2S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.953(3) 2_666
Fe1 N1 1.953(3) .
Fe1 N2 2.005(3) .
Fe1 N2 2.005(3) 2_666
Fe1 N3 2.012(3) 2_666
Fe1 N3 2.012(3) .
Cl1 C13 1.731(4) .
S1 C1 1.637(4) .
O1 C14 1.372(5) .
O1 C15 1.372(5) .
N1 C1 1.166(5) .
N2 C6 1.332(5) .
N2 C2 1.361(5) .
N3 C11 1.349(5) .
N3 C7 1.352(5) .
N4 C12 1.373(5) .
N4 C11 1.423(5) .
N4 C6 1.433(5) .
N5 C13 1.315(5) .
N5 C12 1.335(5) .
N6 C14 1.319(5) .
N6 C12 1.347(5) .
N7 C13 1.339(5) .
N7 C14 1.343(5) .
C2 C3 1.379(6) .
C2 H2A 0.9500 .
C3 C4 1.375(7) .
C3 H3A 0.9500 .
C4 C5 1.375(7) .
C4 H4A 0.9500 .
C5 C6 1.405(6) .
C5 H5A 0.9500 .
C7 C8 1.380(6) .
C7 H7A 0.9500 .
C8 C9 1.395(6) .
C8 H8A 0.9500 .
C9 C10 1.374(6) .
C9 H9A 0.9500 .
C10 C11 1.388(5) .
C10 H10A 0.9500 .
C15 C16 1.381(6) .
C15 C20 1.396(6) .
C16 F1 1.349(5) .
C16 C17 1.374(6) .
C17 F2 1.346(6) .
C17 C18 1.372(8) .
C18 F3 1.349(5) .
C18 C19 1.371(8) .
C19 F4 1.348(6) .
C19 C20 1.379(6) .
C20 F5 1.329(5) .
O1S C1S 1.595(14) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
O2S C2S 1.559(14) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
