#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000377.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_4000377
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm035304+
_journal_year                    2004
_chemical_formula_sum            'C3 H5 F1.5 Fe0.75 N O2.27 S0.5'
_chemical_formula_weight         177.86
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.724(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.8307(13)
_cell_length_b                   7.3349(8)
_cell_length_c                   13.3190(14)
_cell_measurement_reflns_used    2331
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      1.5
_cell_volume                     1239.0(2)
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2611
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.996
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.686165
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             713
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_ls_extinction_coef       0.0093(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   1.120
_refine_ls_goodness_of_fit_obs   1.154
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         966
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.113
_refine_ls_restrained_S_obs      1.147
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_obs          0.0270
_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)+(0.0596P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0856
_refine_ls_wR_factor_obs         0.0837
_reflns_number_observed          882
_reflns_number_total             966
_reflns_observed_criterion       >2sigma(I)
_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 2.4.1 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^)+(0.0596P)^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^)+(0.0596P)^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      C2/m
_cod_original_formula_sum        'C3 H5 F1.50 Fe0.75 N O2.27 S0.50'
_cod_database_code               4000377
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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 0.0126(5) 0.0146(5) 0.0196(5) 0.000 0.0035(3) 0.000
Fe2 0.0130(4) 0.0138(4) 0.0194(4) 0.0013(2) 0.0048(2) 0.0003(2)
S1 0.0173(6) 0.0211(6) 0.0150(6) 0.000 0.0036(4) 0.000
F1 0.0206(12) 0.0158(12) 0.0302(13) 0.000 -0.0013(10) 0.000
F2 0.0185(9) 0.0225(9) 0.0299(9) -0.0044(8) 0.0078(7) -0.0045(7)
O1 0.0303(12) 0.0242(12) 0.0225(11) 0.0005(9) 0.0047(9) -0.0065(9)
O2 0.017(2) 0.045(2) 0.023(2) 0.000 0.0067(12) 0.000
O3 0.031(2) 0.044(2) 0.0174(15) 0.000 0.0040(12) 0.000
N1 0.037(3) 0.042(3) 0.021(2) 0.000 -0.001(2) 0.000
C1 0.035(3) 0.040(3) 0.019(2) 0.000 0.006(2) 0.000
C2 0.032(3) 0.049(3) 0.022(2) 0.000 0.005(2) 0.000
C3 0.032(3) 0.044(3) 0.020(2) 0.000 0.005(2) 0.000
C4 0.032(3) 0.056(3) 0.021(2) 0.000 0.006(2) 0.000
C5 0.030(3) 0.037(3) 0.020(2) 0.000 0.005(2) 0.000
C6 0.029(3) 0.038(3) 0.021(2) 0.000 0.008(2) 0.000
N2 0.023(2) 0.027(2) 0.018(2) 0.000 0.0035(15) 0.000
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 0.0000 0.0000 0.0155(3) Uani 1 d S .
Fe2 Fe 0.2500 0.2500 0.0000 0.0151(3) Uani 1 d S .
S1 S 0.13199(8) 0.0000 -0.19400(7) 0.0177(3) Uani 1 d S .
F1 F 0.3070(2) 0.0000 0.0451(2) 0.0227(6) Uani 1 d S .
F2 F 0.10756(12) 0.2016(2) 0.04788(12) 0.0232(4) Uani 1 d . .
O1 O 0.1927(2) 0.1651(3) -0.15545(15) 0.0256(5) Uani 1 d . .
O2 O -0.0298(2) 0.0000 0.1542(2) 0.0277(7) Uani 1 d S .
O3 O 0.1134(2) 0.0000 -0.3037(2) 0.0308(8) Uani 1 d S .
N1 N 0.2063(3) 0.0000 0.2295(3) 0.0341(10) Uani 1 d SD .
H1 H 0.1406(18) 0.0000 0.1953(36) 0.051 Uiso 1 d SD .
H2 H 0.2454(48) 0.0978(62) 0.2183(57) 0.051 Uiso 0.50 d PD .
C1 C 0.1929(4) 0.0000 0.3389(3) 0.0313(11) Uani 1 d SD .
H3 H 0.1489(43) -0.1032(58) 0.3473(49) 0.038 Uiso 0.50 d PD .
C2 C 0.2990(4) 0.0000 0.4063(3) 0.0344(11) Uani 1 d SD .
H4 H 0.3354(48) 0.1035(58) 0.3837(49) 0.041 Uiso 0.50 d PD .
C3 C 0.2865(4) 0.0000 0.5189(3) 0.0319(11) Uani 1 d SD .
H5 H 0.2427(44) -0.0985(64) 0.5354(49) 0.038 Uiso 0.50 d PD .
C4 C 0.3940(4) 0.0000 0.5872(3) 0.0360(12) Uani 1 d SD .
H6 H 0.4333(48) 0.1042(61) 0.5698(51) 0.043 Uiso 0.50 d PD .
C5 C 0.3847(4) 0.0000 0.7003(3) 0.0286(10) Uani 1 d SD .
H7 H 0.3446(43) -0.0995(59) 0.7219(45) 0.034 Uiso 0.50 d PD .
C6 C 0.4926(4) 0.0000 0.7633(3) 0.0289(10) Uani 1 d SD .
H8 H 0.5306(45) 0.1069(54) 0.7486(47) 0.035 Uiso 0.50 d PD .
N2 N 0.4854(3) 0.0000 0.8747(3) 0.0226(8) Uani 1 d SD .
H9 H 0.5529(14) 0.0000 0.9044(31) 0.034 Uiso 1 d SD .
H10 H 0.4492(43) -0.0994(53) 0.8881(48) 0.034 Uiso 0.50 d PD .
O100 O 0.0000 0.1016(14) -0.5000 0.099(4) Uiso 0.546(14) d SP .
