#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:46:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180053 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/47/7034713.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_7034713
loop_
_publ_author_name
'Yang, Qian'
'Cheng, Xin'
'Wang, YeXin'
'Wang, BingWu'
'Wang, ZheMing'
'Gao, Song'
_publ_section_title
;
 Two-step magnetic switching in a mononuclear iron(ii) complex around room
 temperature.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8938
_journal_page_last               8941
_journal_paper_doi               10.1039/c5dt00585j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C42 H22 F6 Fe N10 S2'
_chemical_formula_weight         900.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-13 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8042(6)
_cell_length_b                   10.6288(6)
_cell_length_c                   28.3592(14)
_cell_measurement_reflns_used    4861
_cell_measurement_temperature    270.00(10)
_cell_measurement_theta_max      27.9520
_cell_measurement_theta_min      3.1480
_cell_volume                     3859.5(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      270.00(10)
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.8706
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14799
_diffrn_reflns_theta_full        24.9737
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0871P)²+4.6825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                2609
_reflns_number_total             3398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00585j2.cif
_cod_data_source_block           1_270
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 7034711--7034715.cif.
;
_cod_original_sg_symbol_H-M      'Pbcn '
_cod_database_code               7034713
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 1.0000 0.02958(9) 0.2500 0.0534(3) Uani 1 2 d S
S1 S 1.09847(12) -0.28017(15) 0.36253(6) 0.0895(5) Uani 1 1 d .
N2 N 1.0208(2) 0.1668(3) 0.29901(12) 0.0477(8) Uani 1 1 d .
N5 N 0.6579(3) 0.3240(4) 0.38230(13) 0.0554(9) Uani 1 1 d .
C13 C 0.7385(3) 0.2679(4) 0.35813(14) 0.0478(9) Uani 1 1 d .
N3 N 0.8513(3) 0.0469(3) 0.27293(11) 0.0491(8) Uani 1 1 d .
C6 C 0.9306(3) 0.2055(3) 0.31969(13) 0.0441(8) Uani 1 1 d .
C7 C 0.8379(3) 0.1393(3) 0.30576(13) 0.0446(9) Uani 1 1 d .
C12 C 0.8264(3) 0.3326(4) 0.37171(14) 0.0505(9) Uani 1 1 d .
N4 N 0.8023(3) 0.4278(3) 0.40267(12) 0.0575(9) Uani 1 1 d .
C8 C 0.7387(3) 0.1699(4) 0.32398(13) 0.0458(9) Uani 1 1 d .
C2 C 1.1091(3) 0.2234(4) 0.31256(15) 0.0573(10) Uani 1 1 d .
H2 H 1.1718 0.1958 0.2996 0.069 Uiso 1 1 calc R
C4 C 1.0205(3) 0.3635(4) 0.36492(16) 0.0571(11) Uani 1 1 d .
H4 H 1.0204 0.4307 0.3859 0.069 Uiso 1 1 calc R
N1 N 1.0381(3) -0.0993(4) 0.29632(15) 0.0708(11) Uani 1 1 d .
C9 C 0.6525(3) 0.1048(4) 0.30626(16) 0.0580(11) Uani 1 1 d .
H9 H 0.5857 0.1234 0.3170 0.070 Uiso 1 1 calc R
C14 C 0.7003(4) 0.4193(4) 0.40845(14) 0.0542(10) Uani 1 1 d .
C5 C 0.9268(3) 0.3030(4) 0.35292(13) 0.0483(9) Uani 1 1 d .
C15 C 0.6355(4) 0.5069(4) 0.43548(17) 0.0621(12) Uani 1 1 d .
C10 C 0.6673(4) 0.0134(4) 0.27295(17) 0.0649(12) Uani 1 1 d .
H10 H 0.6103 -0.0301 0.2608 0.078 Uiso 1 1 calc R
C3 C 1.1121(3) 0.3222(4) 0.34536(16) 0.0607(11) Uani 1 1 d .
H3 H 1.1753 0.3591 0.3537 0.073 Uiso 1 1 calc R
C1 C 1.0654(4) -0.1744(5) 0.32307(18) 0.0648(12) Uani 1 1 d .
C11 C 0.7672(4) -0.0144(4) 0.25729(15) 0.0604(11) Uani 1 1 d .
H11 H 0.7759 -0.0780 0.2351 0.072 Uiso 1 1 calc R
F2 F 0.8523(4) 0.5979(5) 0.47566(18) 0.152(2) Uani 1 1 d .
C20 C 0.5361(5) 0.5306(5) 0.4193(2) 0.0778(15) Uani 1 1 d .
H20 H 0.5124 0.4887 0.3926 0.093 Uiso 1 1 calc R
F1 F 0.7930(3) 0.4222(4) 0.50289(12) 0.1126(12) Uani 1 1 d .
F3 F 0.7751(4) 0.5922(6) 0.54291(16) 0.163(2) Uani 1 1 d .
C21 C 0.7702(7) 0.5453(8) 0.4988(2) 0.110(2) Uani 1 1 d .
C18 C 0.5037(7) 0.6765(6) 0.4802(3) 0.115(3) Uani 1 1 d .
H18 H 0.4602 0.7344 0.4949 0.139 Uiso 1 1 calc R
C16 C 0.6696(5) 0.5689(4) 0.47588(19) 0.0772(15) Uani 1 1 d .
C17 C 0.6015(7) 0.6546(5) 0.4978(2) 0.103(2) Uani 1 1 d .
H17 H 0.6233 0.6971 0.5247 0.124 Uiso 1 1 calc R
C19 C 0.4703(6) 0.6151(6) 0.4418(3) 0.101(2) Uani 1 1 d .
H19 H 0.4033 0.6291 0.4302 0.122 Uiso 1 1 calc R
H5 H 0.599(4) 0.301(4) 0.3809(15) 0.054(13) 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N1 Fe1 N1 91.3(2) 3_755 .
N1 Fe1 N3 92.56(15) 3_755 .
N1 Fe1 N3 94.75(15) . .
N1 Fe1 N3 94.75(15) 3_755 3_755
N1 Fe1 N3 92.56(15) . 3_755
N3 Fe1 N3 169.54(19) . 3_755
N1 Fe1 N2 173.08(15) 3_755 .
N1 Fe1 N2 90.62(15) . .
N3 Fe1 N2 80.66(13) . .
N3 Fe1 N2 91.80(13) 3_755 .
N1 Fe1 N2 90.62(15) 3_755 3_755
N1 Fe1 N2 173.08(15) . 3_755
N3 Fe1 N2 91.80(13) . 3_755
N3 Fe1 N2 80.66(13) 3_755 3_755
N2 Fe1 N2 88.24(18) . 3_755
C2 N2 C6 117.3(3) . .
C2 N2 Fe1 129.0(3) . .
C6 N2 Fe1 113.7(3) . .
C14 N5 C13 107.1(4) . .
N5 C13 C12 105.0(4) . .
N5 C13 C8 131.2(4) . .
C12 C13 C8 123.7(3) . .
C11 N3 C7 118.5(3) . .
C11 N3 Fe1 127.5(3) . .
C7 N3 Fe1 113.8(2) . .
N2 C6 C5 122.9(4) . .
N2 C6 C7 115.8(3) . .
C5 C6 C7 121.2(3) . .
N3 C7 C8 122.0(3) . .
N3 C7 C6 115.9(3) . .
C8 C7 C6 122.1(3) . .
C13 C12 N4 111.2(4) . .
C13 C12 C5 121.6(4) . .
N4 C12 C5 127.1(4) . .
C14 N4 C12 104.6(4) . .
C9 C8 C7 117.8(4) . .
C9 C8 C13 127.4(4) . .
C7 C8 C13 114.9(3) . .
N2 C2 C3 123.4(4) . .
C3 C4 C5 119.2(4) . .
C1 N1 Fe1 176.8(4) . .
C10 C9 C8 119.4(4) . .
N4 C14 N5 112.1(4) . .
N4 C14 C15 125.7(4) . .
N5 C14 C15 122.0(4) . .
C6 C5 C4 118.2(4) . .
C6 C5 C12 116.5(4) . .
C4 C5 C12 125.4(4) . .
C20 C15 C16 118.5(5) . .
C20 C15 C14 117.8(5) . .
C16 C15 C14 123.6(5) . .
C9 C10 C11 120.0(4) . .
C4 C3 C2 119.0(4) . .
N1 C1 S1 177.1(5) . .
N3 C11 C10 122.3(4) . .
C15 C20 C19 121.9(7) . .
F1 C21 F3 105.6(7) . .
F1 C21 F2 105.9(6) . .
F3 C21 F2 105.1(6) . .
F1 C21 C16 113.3(6) . .
F3 C21 C16 112.9(6) . .
F2 C21 C16 113.4(7) . .
C19 C18 C17 120.4(6) . .
C15 C16 C17 118.4(7) . .
C15 C16 C21 124.1(5) . .
C17 C16 C21 117.4(6) . .
C18 C17 C16 121.1(7) . .
C18 C19 C20 119.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.960(5) 3_755
Fe1 N1 1.960(5) .
Fe1 N3 2.020(3) .
Fe1 N3 2.020(3) 3_755
Fe1 N2 2.032(3) .
Fe1 N2 2.032(3) 3_755
S1 C1 1.642(6) .
N2 C2 1.337(5) .
N2 C6 1.358(5) .
N5 C14 1.368(6) .
N5 C13 1.374(5) .
C13 C12 1.375(6) .
C13 C8 1.422(6) .
N3 C11 1.335(6) .
N3 C7 1.364(5) .
C6 C5 1.402(5) .
C6 C7 1.435(5) .
C7 C8 1.410(5) .
C12 N4 1.375(5) .
C12 C5 1.426(6) .
N4 C14 1.318(6) .
C8 C9 1.396(6) .
C2 C3 1.404(6) .
C4 C3 1.370(6) .
C4 C5 1.402(6) .
N1 C1 1.155(6) .
C9 C10 1.369(6) .
C14 C15 1.464(6) .
C15 C20 1.376(8) .
C15 C16 1.392(7) .
C10 C11 1.385(7) .
F2 C21 1.359(8) .
C20 C19 1.386(8) .
F1 C21 1.347(9) .
F3 C21 1.349(7) .
C21 C16 1.464(10) .
C18 C19 1.340(11) .
C18 C17 1.368(11) .
C16 C17 1.405(8) .
