#------------------------------------------------------------------------------
#$Date: 2017-10-28 05:33:50 +0300 (Sat, 28 Oct 2017) $
#$Revision: 202391 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/45/7044570.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_7044570
loop_
_publ_author_name
'Zhang, Yanpeng'
'Mei, Tao'
'Yang, Dawei'
'Zhang, Yixin'
'Wang, Baomin'
'Qu, Jingping'
_publ_section_title
;
 Synthesis and reactivity of thiolate-bridged multi-iron complexes
 supported by cyclic (alkyl)(amino)carbene
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03353B
_journal_year                    2017
_chemical_formula_sum            'C44 H72 Br2 Fe2 N2 S2'
_chemical_formula_weight         964.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-04-17 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                85.581(4)
_cell_angle_beta                 72.995(4)
_cell_angle_gamma                78.723(4)
_cell_formula_units_Z            1
_cell_length_a                   9.2020(7)
_cell_length_b                   10.7924(10)
_cell_length_c                   12.6760(10)
_cell_measurement_reflns_used    8530
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      27.5358
_cell_measurement_theta_min      2.3535
_cell_volume                     1180.33(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24257
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    2.426
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0493P)²+0.6272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                3017
_reflns_number_total             4142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03353b2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7044570
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Br1 Br 0.27588(4) 0.78308(4) 0.61080(4) 0.03965(15) Uani 1 1 d .
Fe1 Fe 0.48044(6) 0.89579(5) 0.59836(4) 0.02912(16) Uani 1 1 d .
S3 S 0.38136(11) 1.11689(9) 0.59511(8) 0.0325(2) Uani 1 1 d .
N1 N 0.6399(3) 0.7375(3) 0.7605(2) 0.0265(7) Uani 1 1 d .
C9 C 0.5503(4) 0.6372(3) 0.7682(3) 0.0259(8) Uani 1 1 d .
C14 C 0.5128(5) 0.4472(4) 0.7021(3) 0.0360(10) Uani 1 1 d .
H14A H 0.5470 0.3800 0.6526 0.043 Uiso 1 1 calc R
C1 C 0.6168(4) 0.8432(3) 0.7035(3) 0.0288(9) Uani 1 1 d .
C11 C 0.7475(4) 0.5316(4) 0.5952(3) 0.0314(9) Uani 1 1 d .
H11A H 0.8018 0.6005 0.6005 0.038 Uiso 1 1 calc R
C10 C 0.6035(4) 0.5398(3) 0.6914(3) 0.0280(8) Uani 1 1 d .
C6 C 0.7642(4) 0.7260(4) 0.8215(3) 0.0367(10) Uani 1 1 d .
C16 C 0.3241(5) 0.5492(4) 0.8553(3) 0.0414(10) Uani 1 1 d .
H16A H 0.2291 0.5518 0.9099 0.050 Uiso 1 1 calc R
C13 C 0.7038(5) 0.5488(4) 0.4866(3) 0.0370(10) Uani 1 1 d .
H13A H 0.6350 0.6292 0.4862 0.056 Uiso 1 1 calc R
H13B H 0.6523 0.4809 0.4796 0.056 Uiso 1 1 calc R
H13C H 0.7965 0.5472 0.4252 0.056 Uiso 1 1 calc R
C17 C 0.4086(4) 0.6447(4) 0.8508(3) 0.0338(9) Uani 1 1 d .
C15 C 0.3754(5) 0.4519(4) 0.7829(3) 0.0421(11) Uani 1 1 d .
H15A H 0.3165 0.3885 0.7885 0.051 Uiso 1 1 calc R
C12 C 0.8575(5) 0.4049(4) 0.5958(4) 0.0455(11) Uani 1 1 d .
H12A H 0.8862 0.3949 0.6642 0.068 Uiso 1 1 calc R
H12B H 0.9496 0.4035 0.5340 0.068 Uiso 1 1 calc R
H12C H 0.8063 0.3365 0.5896 0.068 Uiso 1 1 calc R
C2 C 0.7130(5) 0.9322(4) 0.7288(4) 0.0450(11) Uani 1 1 d .
C18 C 0.3393(5) 0.7488(4) 0.9342(3) 0.0477(11) Uani 1 1 d .
H18A H 0.4166 0.8039 0.9255 0.057 Uiso 1 1 calc R
C8 C 0.6955(6) 0.7144(5) 0.9451(4) 0.0649(15) Uani 1 1 d .
H8A H 0.7765 0.7069 0.9812 0.097 Uiso 1 1 calc R
H8B H 0.6477 0.6400 0.9623 0.097 Uiso 1 1 calc R
H8C H 0.6182 0.7889 0.9711 0.097 Uiso 1 1 calc R
C19 C 0.3039(6) 0.6942(5) 1.0534(4) 0.0658(15) Uani 1 1 d .
H19A H 0.3980 0.6453 1.0658 0.099 Uiso 1 1 calc R
H19B H 0.2278 0.6402 1.0642 0.099 Uiso 1 1 calc R
H19C H 0.2638 0.7629 1.1051 0.099 Uiso 1 1 calc R
C4 C 0.7963(7) 0.9984(6) 0.6288(5) 0.095(2) Uani 1 1 d .
H4A H 0.8724 0.9371 0.5799 0.142 Uiso 1 1 calc R
H4B H 0.8478 1.0584 0.6503 0.142 Uiso 1 1 calc R
H4C H 0.7231 1.0429 0.5910 0.142 Uiso 1 1 calc R
C7 C 0.8903(5) 0.6120(5) 0.7829(4) 0.0660(15) Uani 1 1 d .
H7A H 0.9675 0.6067 0.8221 0.099 Uiso 1 1 calc R
H7B H 0.9383 0.6207 0.7043 0.099 Uiso 1 1 calc R
H7C H 0.8457 0.5359 0.7975 0.099 Uiso 1 1 calc R
C20 C 0.1936(6) 0.8305(5) 0.9141(4) 0.0760(17) Uani 1 1 d .
H20A H 0.2181 0.8659 0.8397 0.114 Uiso 1 1 calc R
H20B H 0.1551 0.8984 0.9666 0.114 Uiso 1 1 calc R
H20C H 0.1152 0.7790 0.9233 0.114 Uiso 1 1 calc R
C3 C 0.5949(7) 1.0302(5) 0.8115(5) 0.089(2) Uani 1 1 d .
H3A H 0.5251 1.0822 0.7745 0.134 Uiso 1 1 calc R
H3B H 0.6503 1.0835 0.8374 0.134 Uiso 1 1 calc R
H3C H 0.5360 0.9856 0.8738 0.134 Uiso 1 1 calc R
C21 C 0.1735(5) 1.1386(4) 0.6325(4) 0.0568(13) Uani 1 1 d .
H21A H 0.1343 1.2073 0.5873 0.068 Uiso 1 1 calc R
H21B H 0.1429 1.0613 0.6175 0.068 Uiso 1 1 calc R
C5 C 0.8219(5) 0.8491(4) 0.7855(4) 0.0529(12) Uani 1 1 d .
H5A H 0.8257 0.8920 0.8499 0.064 Uiso 1 1 calc R
H5B H 0.9265 0.8323 0.7347 0.064 Uiso 1 1 calc R
C22 C 0.1034(6) 1.1693(6) 0.7518(5) 0.093(2) Uani 1 1 d .
H22A H -0.0082 1.1798 0.7696 0.139 Uiso 1 1 calc R
H22B H 0.1315 1.2470 0.7664 0.139 Uiso 1 1 calc R
H22C H 0.1414 1.1010 0.7967 0.139 Uiso 1 1 calc R
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'
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'
Br Br -0.2901 2.4595 '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
C1 Fe1 S3 113.88(11) . .
C1 Fe1 S3 114.74(10) . 2_676
S3 Fe1 S3 95.79(4) . 2_676
C1 Fe1 Br1 118.49(10) . .
S3 Fe1 Br1 108.80(3) . .
S3 Fe1 Br1 102.29(3) 2_676 .
C21 S3 Fe1 108.07(15) . .
C21 S3 Fe1 117.69(17) . 2_676
Fe1 S3 Fe1 84.21(4) . 2_676
C1 N1 C9 122.3(3) . .
C1 N1 C6 116.3(3) . .
C9 N1 C6 121.4(3) . .
C10 C9 C17 121.7(3) . .
C10 C9 N1 119.9(3) . .
C17 C9 N1 118.3(3) . .
C15 C14 C10 121.6(4) . .
N1 C1 C2 107.4(3) . .
N1 C1 Fe1 130.7(3) . .
C2 C1 Fe1 121.9(3) . .
C10 C11 C13 109.9(3) . .
C10 C11 C12 111.6(3) . .
C13 C11 C12 109.6(3) . .
C14 C10 C9 117.5(3) . .
C14 C10 C11 117.8(3) . .
C9 C10 C11 124.6(3) . .
C8 C6 C5 113.1(4) . .
C8 C6 C7 108.9(4) . .
C5 C6 C7 111.9(4) . .
C8 C6 N1 111.4(3) . .
C5 C6 N1 100.5(3) . .
C7 C6 N1 110.8(3) . .
C15 C16 C17 122.0(4) . .
C16 C17 C9 117.2(4) . .
C16 C17 C18 117.4(4) . .
C9 C17 C18 125.3(4) . .
C16 C15 C14 119.8(4) . .
C4 C2 C5 112.4(4) . .
C4 C2 C1 113.1(4) . .
C5 C2 C1 104.9(3) . .
C4 C2 C3 110.3(5) . .
C5 C2 C3 110.2(4) . .
C1 C2 C3 105.5(4) . .
C17 C18 C20 111.6(4) . .
C17 C18 C19 111.2(4) . .
C20 C18 C19 110.4(4) . .
C22 C21 S3 111.3(4) . .
C2 C5 C6 108.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Fe1 2.3959(6) .
Fe1 C1 2.064(4) .
Fe1 S3 2.3838(10) .
Fe1 S3 2.4104(11) 2_676
S3 C21 1.803(4) .
S3 Fe1 2.4104(11) 2_676
N1 C1 1.317(5) .
N1 C9 1.465(5) .
N1 C6 1.539(5) .
C9 C10 1.403(5) .
C9 C17 1.406(5) .
C14 C15 1.370(6) .
C14 C10 1.397(5) .
C1 C2 1.534(5) .
C11 C10 1.509(5) .
C11 C13 1.532(5) .
C11 C12 1.534(5) .
C6 C8 1.514(6) .
C6 C5 1.516(6) .
C6 C7 1.517(6) .
C16 C15 1.367(6) .
C16 C17 1.396(6) .
C17 C18 1.515(6) .
C2 C4 1.487(6) .
C2 C5 1.516(6) .
C2 C3 1.566(7) .
C18 C20 1.531(6) .
C18 C19 1.545(6) .
C21 C22 1.494(7) .
