#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:46:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180053 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/47/7034712.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_7034712
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                   12.8112(5)
_cell_length_b                   10.0738(4)
_cell_length_c                   29.6623(11)
_cell_measurement_reflns_used    5575
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      27.1340
_cell_measurement_theta_min      4.0810
_cell_volume                     3828.1(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      250.00(10)
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.8680
_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  0.0226
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            13462
_diffrn_reflns_theta_full        24.9737
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78809
_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    1.563
_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          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4196
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0549
_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)+(0.0619P)²+5.9658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                3301
_reflns_number_total             4196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00585j2.cif
_cod_data_source_block           1_250
_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_cell_volume        3828.1(2)
_cod_original_sg_symbol_H-M      'Pbcn '
_cod_database_code               7034712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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
Fe1 Fe 0.0000 0.13373(6) 0.7500 0.03656(19) Uani 1 2 d S
S1 S 0.09938(8) -0.19742(10) 0.85411(3) 0.0576(3) Uani 1 1 d .
N2 N -0.01911(18) 0.2688(2) 0.70244(8) 0.0359(5) Uani 1 1 d .
N3 N 0.14719(19) 0.1456(2) 0.73049(8) 0.0365(5) Uani 1 1 d .
F1 F 0.25066(18) 0.3703(2) 0.50586(8) 0.0641(6) Uani 1 1 d .
N1 N 0.0316(2) -0.0021(3) 0.79433(9) 0.0444(6) Uani 1 1 d .
N5 N 0.3457(2) 0.4046(3) 0.61729(9) 0.0404(6) Uani 1 1 d D
C13 C 0.0719(2) 0.3037(3) 0.68135(9) 0.0337(6) Uani 1 1 d .
C15 C 0.3681(2) 0.5659(3) 0.55514(10) 0.0411(7) Uani 1 1 d .
C4 C -0.0173(3) 0.4534(3) 0.63134(11) 0.0433(7) Uani 1 1 d .
H4 H -0.0172 0.5158 0.6082 0.052 Uiso 1 1 calc R
C17 C 0.4080(3) 0.6459(4) 0.48086(12) 0.0536(9) Uani 1 1 d .
H17 H 0.3931 0.6493 0.4502 0.064 Uiso 1 1 calc R
C18 C 0.4916(3) 0.7154(4) 0.49728(14) 0.0584(10) Uani 1 1 d .
H18 H 0.5318 0.7671 0.4780 0.070 Uiso 1 1 calc R
C2 C -0.1062(2) 0.3247(3) 0.68720(11) 0.0434(7) Uani 1 1 d .
H2 H -0.1690 0.3014 0.7008 0.052 Uiso 1 1 calc R
N4 N 0.2015(2) 0.5065(3) 0.59277(9) 0.0420(6) Uani 1 1 d .
C1 C 0.0605(2) -0.0815(3) 0.81913(10) 0.0374(7) Uani 1 1 d .
F2 F 0.16407(18) 0.5478(3) 0.49516(9) 0.0853(8) Uani 1 1 d .
F3 F 0.2685(2) 0.4780(3) 0.44417(8) 0.0938(9) Uani 1 1 d .
C3 C -0.1089(3) 0.4167(4) 0.65173(11) 0.0470(8) Uani 1 1 d .
H3 H -0.1721 0.4523 0.6421 0.056 Uiso 1 1 calc R
C5 C 0.0759(2) 0.3956(3) 0.64593(10) 0.0369(6) Uani 1 1 d .
C7 C 0.2642(2) 0.3561(3) 0.64307(10) 0.0379(7) Uani 1 1 d .
C11 C 0.2304(3) 0.0822(3) 0.74704(11) 0.0446(7) Uani 1 1 d .
H11 H 0.2204 0.0203 0.7699 0.053 Uiso 1 1 calc R
C12 C 0.1635(2) 0.2360(3) 0.69705(9) 0.0338(6) Uani 1 1 d .
C14 C 0.3033(3) 0.4928(3) 0.58799(10) 0.0409(7) Uani 1 1 d .
C6 C 0.1772(2) 0.4204(3) 0.62735(10) 0.0385(7) Uani 1 1 d .
C16 C 0.3452(3) 0.5705(3) 0.50905(11) 0.0440(7) Uani 1 1 d .
C9 C 0.3482(2) 0.1933(3) 0.69731(11) 0.0445(7) Uani 1 1 d .
H9 H 0.4153 0.2080 0.6865 0.053 Uiso 1 1 calc R
C8 C 0.2629(2) 0.2612(3) 0.67883(9) 0.0363(6) Uani 1 1 d .
C10 C 0.3308(3) 0.1047(4) 0.73158(12) 0.0481(8) Uani 1 1 d .
H10 H 0.3867 0.0597 0.7445 0.058 Uiso 1 1 calc R
C19 C 0.5156(3) 0.7086(4) 0.54187(15) 0.0630(11) Uani 1 1 d .
H19 H 0.5733 0.7543 0.5529 0.076 Uiso 1 1 calc R
C20 C 0.4547(3) 0.6340(4) 0.57088(12) 0.0523(9) Uani 1 1 d .
H20 H 0.4721 0.6294 0.6013 0.063 Uiso 1 1 calc R
C21 C 0.2568(3) 0.4930(4) 0.48912(12) 0.0576(9) Uani 1 1 d .
H5 H 0.4047(17) 0.385(4) 0.6152(14) 0.062(13) Uiso 1 1 d 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'
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'
S S 0.1246 0.1234 '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 90.33(17) 4_556 .
N1 Fe1 N2 174.62(10) 4_556 4_556
N1 Fe1 N2 88.61(11) . 4_556
N1 Fe1 N2 88.61(11) 4_556 .
N1 Fe1 N2 174.62(10) . .
N2 Fe1 N2 92.92(14) 4_556 .
N1 Fe1 N3 92.40(11) 4_556 4_556
N1 Fe1 N3 92.50(11) . 4_556
N2 Fe1 N3 82.38(10) 4_556 4_556
N2 Fe1 N3 92.82(10) . 4_556
N1 Fe1 N3 92.50(11) 4_556 .
N1 Fe1 N3 92.40(11) . .
N2 Fe1 N3 92.82(10) 4_556 .
N2 Fe1 N3 82.38(10) . .
N3 Fe1 N3 173.05(15) 4_556 .
C2 N2 C13 116.8(3) . .
C2 N2 Fe1 129.7(2) . .
C13 N2 Fe1 113.41(19) . .
C11 N3 C12 117.7(3) . .
C11 N3 Fe1 128.7(2) . .
C12 N3 Fe1 113.58(19) . .
C1 N1 Fe1 173.1(3) . .
C14 N5 C7 106.4(3) . .
N2 C13 C5 122.9(3) . .
N2 C13 C12 115.2(3) . .
C5 C13 C12 121.9(3) . .
C20 C15 C16 118.8(3) . .
C20 C15 C14 118.3(3) . .
C16 C15 C14 122.9(3) . .
C3 C4 C5 118.8(3) . .
C18 C17 C16 121.3(4) . .
C19 C18 C17 119.8(3) . .
N2 C2 C3 123.8(3) . .
C14 N4 C6 103.7(3) . .
N1 C1 S1 178.5(3) . .
C4 C3 C2 119.2(3) . .
C4 C5 C13 118.5(3) . .
C4 C5 C6 125.6(3) . .
C13 C5 C6 115.9(3) . .
C6 C7 N5 105.0(3) . .
C6 C7 C8 124.0(3) . .
N5 C7 C8 131.0(3) . .
N3 C11 C10 122.8(3) . .
N3 C12 C8 122.7(3) . .
N3 C12 C13 115.4(2) . .
C8 C12 C13 122.0(3) . .
N4 C14 N5 113.3(3) . .
N4 C14 C15 125.0(3) . .
N5 C14 C15 121.6(3) . .
C7 C6 N4 111.5(3) . .
C7 C6 C5 121.5(3) . .
N4 C6 C5 126.9(3) . .
C17 C16 C15 119.0(3) . .
C17 C16 C21 119.1(3) . .
C15 C16 C21 121.8(3) . .
C10 C9 C8 118.8(3) . .
C9 C8 C12 117.9(3) . .
C9 C8 C7 127.5(3) . .
C12 C8 C7 114.7(3) . .
C9 C10 C11 120.2(3) . .
C18 C19 C20 120.3(4) . .
C19 C20 C15 120.7(4) . .
F2 C21 F1 106.5(3) . .
F2 C21 F3 106.3(3) . .
F1 C21 F3 105.7(3) . .
F2 C21 C16 114.1(3) . .
F1 C21 C16 112.4(3) . .
F3 C21 C16 111.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.940(3) 4_556
Fe1 N1 1.940(3) .
Fe1 N2 1.975(3) 4_556
Fe1 N2 1.975(3) .
Fe1 N3 1.976(2) 4_556
Fe1 N3 1.976(2) .
S1 C1 1.639(3) .
N2 C2 1.329(4) .
N2 C13 1.369(4) .
N3 C11 1.336(4) .
N3 C12 1.362(4) .
F1 C21 1.334(5) .
N1 C1 1.148(4) .
N5 C14 1.356(4) .
N5 C7 1.384(4) .
C13 C5 1.402(4) .
C13 C12 1.435(4) .
C15 C20 1.385(5) .
C15 C16 1.399(4) .
C15 C14 1.477(4) .
C4 C3 1.371(5) .
C4 C5 1.397(4) .
C17 C18 1.369(6) .
C17 C16 1.387(5) .
C18 C19 1.360(6) .
C2 C3 1.402(5) .
N4 C14 1.320(4) .
N4 C6 1.378(4) .
F2 C21 1.322(5) .
F3 C21 1.350(4) .
C5 C6 1.432(4) .
C7 C6 1.371(4) .
C7 C8 1.428(4) .
C11 C10 1.385(5) .
C12 C8 1.406(4) .
C16 C21 1.497(5) .
C9 C10 1.371(5) .
C9 C8 1.401(4) .
C19 C20 1.384(5) .
