#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000231.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_4000231
_journal_name_full               'Chemistry of Materials'
_journal_year                    2003
_chemical_formula_sum            'C4 H12 F3 Fe N2 O4 S'
_chemical_formula_weight         297.07
_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                70.7840(10)
_cell_angle_beta                 73.569(2)
_cell_angle_gamma                69.889(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3521(6)
_cell_length_b                   8.5698(6)
_cell_length_c                   8.5925(6)
_cell_measurement_reflns_used    1710
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      2.00
_cell_volume                     471.17(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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1991
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.568983
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             302
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       0.2109(100)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.009
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         1328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_obs          0.0315
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0545P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0828
_refine_ls_wR_factor_obs         0.0814
_reflns_number_observed          1174
_reflns_number_total             1328
_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^)+(0.0545P)^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^)+(0.0545P)^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               4000231
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.0000 0.5000 0.0000 0.0143(3) Uani 1 d S .
Fe2 Fe 0.5000 0.5000 0.0000 0.0136(3) Uani 1 d S .
S1 S 0.27678(12) 0.22047(10) 0.27221(10) 0.0174(3) Uani 1 d . .
F1 F 0.1348(3) 0.3437(2) -0.1338(2) 0.0257(5) Uani 1 d . .
F2 F 0.2326(3) 0.5837(2) -0.0509(2) 0.0208(5) Uani 1 d . .
O1 O 0.0947(3) 0.3114(3) 0.2002(3) 0.0277(6) Uani 1 d . .
F3 F 0.4458(3) 0.6661(2) 0.1197(2) 0.0226(5) Uani 1 d . .
O2 O 0.4066(3) 0.3394(3) 0.2122(3) 0.0214(6) Uani 1 d . .
O3 O 0.3788(4) 0.0657(3) 0.2159(4) 0.0347(7) Uani 1 d . .
O4 O 0.2224(4) 0.1880(3) 0.4540(3) 0.0327(7) Uani 1 d . .
C1 C 0.0605(5) 0.9210(5) 0.1598(5) 0.0251(8) Uani 1 d . .
N1 N 0.1985(5) 0.9836(5) 0.0062(4) 0.0250(7) Uani 1 d . .
C2 C 0.1492(6) 0.9797(5) -0.1487(5) 0.0247(8) Uani 1 d . .
C3 C 0.6237(6) 0.3303(5) -0.5133(5) 0.0276(9) Uani 1 d . .
N2 N 0.4127(5) 0.3609(4) -0.4275(4) 0.0294(8) Uani 1 d . .
C4 C 0.2909(6) 0.5379(5) -0.4959(5) 0.0279(9) Uani 1 d . .
H1 H 0.3053(67) 0.9327(53) 0.0185(51) 0.027(12) Uiso 1 d . .
H2 H 0.2073(58) 1.0673(55) 0.0039(50) 0.021(12) Uiso 1 d . .
H3 H 0.1007(52) 0.9306(42) 0.2507(45) 0.019(9) Uiso 1 d . .
H4 H 0.0800(48) 0.8068(45) 0.1679(39) 0.013(8) Uiso 1 d . .
H5 H 0.1721(49) 0.8644(45) -0.1508(40) 0.013(8) Uiso 1 d . .
H6 H 0.2341(59) 1.0216(47) -0.2338(50) 0.027(10) Uiso 1 d . .
H7 H 0.3738(63) 0.2946(53) -0.4375(50) 0.030(13) Uiso 1 d . .
H8 H 0.4145(58) 0.3264(48) -0.3115(57) 0.034(11) Uiso 1 d . .
H9 H 0.6202(50) 0.3394(41) -0.6070(48) 0.012(9) Uiso 1 d . .
H10 H 0.6960(63) 0.2094(54) -0.4487(51) 0.040(11) Uiso 1 d . .
H11 H 0.2846(54) 0.5462(46) -0.6023(51) 0.026(10) Uiso 1 d . .
H12 H 0.1677(67) 0.5566(51) -0.4398(53) 0.037(12) Uiso 1 d . .
