#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:59:28 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178676 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/87/4078718.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_4078718
loop_
_publ_author_name
'Hewison, Lindsay'
'Crook, Sian H.'
'Mann, Brian E.'
'Meijer, Anthony J. H. M.'
'Adams, Harry'
'Sawle, Philip'
'Motterlini, Roberto A.'
_publ_section_title
;
 New Types of CO-Releasing Molecules (CO-RMs), Based on Iron
 Dithiocarbamate Complexes and [Fe(CO)3I(S2COEt)]
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              5823
_journal_paper_doi               10.1021/om3003637
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C6 H6 Br Fe N O3 S2'
_chemical_formula_weight         340.00
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.0090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3390(2)
_cell_length_b                   11.9879(3)
_cell_length_c                   15.1940(4)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.77
_cell_measurement_theta_min      2.17
_cell_volume                     1140.37(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25011
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.172
_exptl_absorpt_correction_T_max  0.4097
_exptl_absorpt_correction_T_min  0.3253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.076
_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     129
_refine_ls_number_reflns         3479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0225
_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)+(0.0279P)²+0.2686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                2914
_reflns_number_total             3479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3003637_si_002.cif
_cod_data_source_block           ime161_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4078718
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.23411(3) 0.020745(17) 0.688300(13) 0.03170(6) Uani 1 1 d .
Br1 Br 0.09945(4) 0.140737(18) 0.799780(13) 0.05981(7) Uani 1 1 d .
S1 S 0.07702(6) 0.13078(3) 0.57115(3) 0.03987(9) Uani 1 1 d .
S2 S 0.49318(7) 0.15075(3) 0.66985(3) 0.04074(9) Uani 1 1 d .
O1 O 0.4117(2) -0.11582(13) 0.55907(9) 0.0594(4) Uani 1 1 d .
O2 O -0.1574(2) -0.11126(14) 0.69053(11) 0.0699(4) Uani 1 1 d .
03 O 0.4905(3) -0.08193(14) 0.84525(9) 0.0667(4) Uani 1 1 d .
N1 N 0.3456(2) 0.29388(11) 0.53911(9) 0.0406(3) Uani 1 1 d .
C1 C 0.3405(3) -0.06446(14) 0.60931(10) 0.0387(3) Uani 1 1 d .
C2 C -0.0059(3) -0.06231(15) 0.68961(12) 0.0450(4) Uani 1 1 d .
C3 C 0.3918(3) -0.04455(15) 0.78433(11) 0.0435(4) Uani 1 1 d .
C4 C 0.3103(2) 0.20530(12) 0.58600(9) 0.0340(3) Uani 1 1 d .
C5 C 0.5503(3) 0.35183(15) 0.55585(14) 0.0547(5) Uani 1 1 d .
H5A H 0.5360 0.4184 0.5895 0.082 Uiso 1 1 calc R
H5B H 0.5941 0.3712 0.5001 0.082 Uiso 1 1 calc R
H5C H 0.6556 0.3040 0.5889 0.082 Uiso 1 1 calc R
C6 C 0.1838(3) 0.33734(17) 0.46835(13) 0.0559(5) Uani 1 1 d .
H6A H 0.2358 0.3329 0.4124 0.084 Uiso 1 1 calc R
H6B H 0.1538 0.4137 0.4808 0.084 Uiso 1 1 calc R
H6C H 0.0556 0.2940 0.4654 0.084 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.03355(12) 0.03223(11) 0.02914(10) 0.00083(8) 0.00438(8) 0.00010(8)
Br1 0.07590(15) 0.06048(13) 0.04773(11) -0.00865(8) 0.02429(10) 0.01222(10)
S1 0.0344(2) 0.0424(2) 0.0402(2) 0.00771(15) -0.00230(15) -0.00370(15)
S2 0.0363(2) 0.0432(2) 0.04013(19) 0.00240(15) -0.00219(15) -0.00730(16)
O1 0.0632(9) 0.0652(8) 0.0508(7) -0.0160(6) 0.0122(6) 0.0107(7)
O2 0.0494(8) 0.0709(9) 0.0890(11) 0.0165(8) 0.0092(8) -0.0179(7)
03 0.0708(10) 0.0738(10) 0.0499(8) 0.0177(7) -0.0084(7) 0.0069(8)
N1 0.0463(8) 0.0338(6) 0.0433(7) 0.0032(5) 0.0119(6) -0.0007(5)
C1 0.0387(8) 0.0409(8) 0.0351(7) -0.0014(6) 0.0009(6) -0.0001(6)
C2 0.0452(10) 0.0444(9) 0.0453(9) 0.0087(7) 0.0068(7) -0.0005(7)
C3 0.0456(9) 0.0445(8) 0.0399(8) 0.0039(7) 0.0050(7) 0.0000(7)
C4 0.0364(8) 0.0330(7) 0.0332(7) -0.0030(5) 0.0075(6) -0.0007(6)
C5 0.0606(12) 0.0449(9) 0.0613(11) 0.0016(8) 0.0178(9) -0.0164(8)
C6 0.0653(13) 0.0532(10) 0.0499(10) 0.0184(8) 0.0109(9) 0.0086(9)
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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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
C1 Fe1 C3 94.32(8)
C1 Fe1 C2 95.65(8)
C3 Fe1 C2 96.41(8)
C1 Fe1 S1 88.36(5)
C3 Fe1 S1 169.46(6)
C2 Fe1 S1 93.47(5)
C1 Fe1 S2 87.36(5)
C3 Fe1 S2 94.36(6)
C2 Fe1 S2 168.56(6)
S1 Fe1 S2 75.557(15)
C1 Fe1 Br1 178.04(5)
C3 Fe1 Br1 84.60(6)
C2 Fe1 Br1 86.10(6)
S1 Fe1 Br1 92.417(14)
S2 Fe1 Br1 91.081(14)
C4 S1 Fe1 86.40(5)
C4 S2 Fe1 86.36(5)
C4 N1 C5 120.78(15)
C4 N1 C6 121.74(15)
C5 N1 C6 117.48(15)
O1 C1 Fe1 177.97(16)
O2 C2 Fe1 178.21(18)
03 C3 Fe1 177.83(17)
N1 C4 S1 124.47(12)
N1 C4 S2 123.87(12)
S1 C4 S2 111.66(8)
N1 C5 H5A 109.5
N1 C5 H5B 109.5
H5A C5 H5B 109.5
N1 C5 H5C 109.5
H5A C5 H5C 109.5
H5B C5 H5C 109.5
N1 C6 H6A 109.5
N1 C6 H6B 109.5
H6A C6 H6B 109.5
N1 C6 H6C 109.5
H6A C6 H6C 109.5
H6B C6 H6C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe1 C1 1.7865(16)
Fe1 C3 1.8123(17)
Fe1 C2 1.8209(18)
Fe1 S1 2.3119(4)
Fe1 S2 2.3127(5)
Fe1 Br1 2.4738(3)
S1 C4 1.7118(16)
S2 C4 1.7124(15)
O1 C1 1.129(2)
O2 C2 1.128(2)
03 C3 1.126(2)
N1 C4 1.317(2)
N1 C5 1.458(2)
N1 C6 1.461(2)
C5 H5A 0.9600
C5 H5B 0.9600
C5 H5C 0.9600
C6 H6A 0.9600
C6 H6B 0.9600
C6 H6C 0.9600
