#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000232.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_4000232
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020772p
_journal_year                    2003
_chemical_formula_sum            'C H7 F Fe N O5 S'
_chemical_formula_weight         219.99
_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
_cell_angle_alpha                72.388(2)
_cell_angle_beta                 85.257(2)
_cell_angle_gamma                71.025(2)
_cell_formula_units_Z            2
_cell_length_a                   5.0904(6)
_cell_length_b                   7.3687(9)
_cell_length_c                   9.1698(11)
_cell_measurement_reflns_used    1292
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      2.00
_cell_volume                     309.97(6)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens CCD-diffractometer'
_diffrn_measurement_method       Ω
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1337
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.756
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.330274
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    2.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             222
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_ls_extinction_coef       2.2313(1169)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_obs          0.0508
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0957P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1243
_refine_ls_wR_factor_obs         0.1236
_reflns_number_observed          826
_reflns_number_total             886
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0957P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0957P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4000232
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.0132(7) 0.0117(7) 0.0114(7) -0.0026(4) 0.0004(4) -0.0056(5)
Fe2 0.0152(7) 0.0119(7) 0.0119(7) -0.0025(4) 0.0022(4) -0.0065(4)
S1 0.0129(8) 0.0138(8) 0.0090(8) -0.0018(5) 0.0007(5) -0.0045(5)
F1 0.031(2) 0.0159(14) 0.0178(14) -0.0061(11) 0.0060(11) -0.0130(11)
O1 0.020(2) 0.022(2) 0.024(2) -0.0046(14) 0.0052(13) -0.0116(13)
O2 0.015(2) 0.029(2) 0.019(2) 0.0007(15) -0.0021(13) -0.0101(14)
O3 0.037(2) 0.019(2) 0.019(2) -0.0066(13) 0.0116(14) -0.0054(15)
O4 0.019(2) 0.032(2) 0.028(2) -0.003(2) -0.002(2) -0.008(2)
O5 0.020(2) 0.032(2) 0.012(2) -0.0049(14) -0.0015(13) -0.0073(14)
C1 0.040(3) 0.023(3) 0.016(2) -0.004(2) -0.004(3) -0.011(2)
N1 0.025(2) 0.015(2) 0.017(2) 0.000(2) 0.001(2) -0.006(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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.5000 0.0000 0.5000 0.0119(5) Uani 1 d S .
Fe2 Fe 0.5000 0.5000 0.5000 0.0128(5) Uani 1 d S .
S1 S 0.0709(2) -0.22737(15) 0.72788(11) 0.0122(6) Uani 1 d . .
F1 F 0.4142(5) 0.2452(4) 0.5705(3) 0.0201(8) Uani 1 d . .
O1 O 0.1615(7) -0.0541(5) 0.6479(4) 0.0216(8) Uani 1 d . .
O2 O 0.2242(7) 0.1858(5) 0.3042(4) 0.0218(9) Uani 1 d . .
O3 O 0.2369(7) 0.5930(5) 0.6810(4) 0.0263(9) Uani 1 d . .
O4 O 0.1593(9) 0.6313(7) 0.3311(5) 0.0275(10) Uani 1 d . .
O5 O 0.1075(6) -0.2773(5) 0.8952(3) 0.0218(9) Uani 1 d . .
C1 C 0.4793(15) 0.0835(8) 0.9276(6) 0.0263(12) Uani 1 d . .
N1 N 0.4208(9) 0.2775(7) 0.9608(5) 0.0203(10) Uani 1 d . .
H1 H 0.2567(155) 0.3155(95) 1.0207(79) 0.049(19) Uiso 1 d . .
H2 H 0.5954(270) 0.2587(168) 1.0347(129) 0.113(38) Uiso 1 d . .
H3 H 0.3879(107) 0.3709(87) 0.8888(66) 0.017(14) Uiso 1 d . .
H4 H 0.3558(130) 0.0777(84) 0.8949(65) 0.021(16) Uiso 1 d . .
H5 H 0.6292(142) 0.0670(83) 0.8687(72) 0.036(17) Uiso 1 d . .
H6 H 0.0711(201) 0.5838(139) 0.3366(105) 0.069(36) Uiso 1 d . .
H7 H 0.0402(149) 0.7471(106) 0.3317(75) 0.037(17) Uiso 1 d . .
