#------------------------------------------------------------------------------
#$Date: 2016-03-21 00:21:50 +0100 (lun 21 de mar de 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000228.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_4000228
_journal_name_full               'Chemistry of Materials'
_journal_year                    2003
_chemical_formula_sum            'C2 H10 F3 Fe N2 O4 S'
_chemical_formula_weight         271.03
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4111(6)
_cell_length_b                   9.5223(8)
_cell_length_c                   13.1307(12)
_cell_measurement_reflns_used    2607
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      2.00
_cell_volume                     801.61(12)
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3405
_diffrn_reflns_theta_max         23.23
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.183
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.762882
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    2.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       0.0013(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.078
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_obs          0.0315
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0541P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0825
_refine_ls_wR_factor_obs         0.0806
_reflns_number_observed          1057
_reflns_number_total             1146
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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^)+(0.0541P)^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^)+(0.0541P)^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      P2(1)2(1)2(1)
_cod_database_code               4000228
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.0151(4) 0.0106(3) 0.0183(4) 0.0013(3) -0.0002(3) -0.0004(4)
S1 0.0166(6) 0.0098(5) 0.0241(6) 0.0006(5) 0.0016(5) 0.0003(6)
F1 0.0272(14) 0.0231(14) 0.0204(13) -0.0001(11) 0.0015(11) 0.005(2)
F2 0.0294(14) 0.0216(13) 0.0191(13) 0.0041(11) -0.0032(12) 0.001(2)
F3 0.029(2) 0.0087(12) 0.0311(14) 0.0017(10) 0.001(2) 0.0007(12)
O1 0.014(2) 0.022(2) 0.025(2) 0.000(2) -0.001(2) 0.000(2)
O2 0.028(2) 0.014(2) 0.024(2) 0.0064(13) -0.006(2) -0.003(2)
O3 0.021(2) 0.025(2) 0.023(2) 0.001(2) -0.005(2) 0.004(2)
O4 0.033(2) 0.018(2) 0.041(2) -0.0096(14) 0.001(2) -0.002(2)
N1 0.023(2) 0.016(2) 0.034(3) 0.000(2) -0.005(2) -0.003(2)
C1 0.024(3) 0.013(2) 0.035(3) 0.000(2) -0.007(3) 0.002(2)
C2 0.027(3) 0.024(3) 0.026(3) 0.003(2) -0.003(3) -0.003(3)
N3 0.024(2) 0.027(2) 0.027(2) -0.003(2) -0.002(2) -0.001(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 0.90646(10) 0.08673(6) 0.55878(4) 0.0147(2) Uani 1 d . .
S1 S 1.4100(2) 0.08064(11) 0.49802(8) 0.0168(3) Uani 1 d . .
F1 F 0.9010(5) 0.0838(3) 0.4163(2) 0.0236(6) Uani 1 d . .
F2 F 0.9147(4) 0.0822(3) 0.7050(2) 0.0234(6) Uani 1 d . .
F3 F 0.9074(5) -0.1162(2) 0.5620(2) 0.0228(6) Uani 1 d . .
O1 O 0.5922(5) 0.0940(3) 0.5683(2) 0.0206(7) Uani 1 d . .
O2 O 0.9109(7) 0.2991(3) 0.5734(2) 0.0218(7) Uani 1 d . .
O3 O 1.2247(5) 0.0894(4) 0.5646(2) 0.0232(8) Uani 1 d . .
O4 O 1.4137(7) -0.0494(3) 0.4432(3) 0.0308(8) Uani 1 d . .
N1 N 1.7521(6) 0.2212(4) 0.8786(3) 0.0243(10) Uani 1 d . .
H1 H 1.8587(6) 0.2787(4) 0.8907(3) 0.036 Uiso 1 calc R .
H2 H 1.7980(6) 0.1449(4) 0.8465(3) 0.036 Uiso 1 calc R .
H3 H 1.6932(6) 0.1964(4) 0.9372(3) 0.036 Uiso 1 calc R .
C1 C 1.5960(9) 0.2940(4) 0.8137(4) 0.0238(11) Uani 1 d . .
H4 H 1.6599(9) 0.3221(4) 0.7499(4) 0.029 Uiso 1 calc R .
H5 H 1.5464(9) 0.3779(4) 0.8481(4) 0.029 Uiso 1 calc R .
C2 C 1.4155(9) 0.1966(5) 0.7932(4) 0.0257(11) Uani 1 d . .
H6 H 1.4601(9) 0.1215(5) 0.7483(4) 0.031 Uiso 1 calc R .
H7 H 1.3683(9) 0.1550(5) 0.8565(4) 0.031 Uiso 1 calc R .
N3 N 1.2418(6) 0.2756(4) 0.7452(3) 0.0262(10) Uani 1 d . .
H8 H 1.1358(6) 0.2176(4) 0.7332(3) 0.039 Uiso 1 calc R .
H9 H 1.2852(6) 0.3128(4) 0.6867(3) 0.039 Uiso 1 calc R .
H10 H 1.2003(6) 0.3438(4) 0.7869(3) 0.039 Uiso 1 calc R .
